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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (15) Show 15 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:48:16 UTC

HMDB ID

HMDB0001245

Secondary Accession Numbers

HMDB01245

Metabolite Identification

Common Name

dCDP

Description

dCDP, also known as deoxy-CDP, belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. dCDP is an extremely weak basic (essentially neutral) compound (based on its pKa). dCDP exists in all living species, ranging from bacteria to humans. Within humans, dCDP participates in a number of enzymatic reactions. In particular, dCDP can be biosynthesized from CDP through the action of the enzyme ribonucleoside-diphosphate reductase large subunit. In addition, dCDP can be converted into dCTP; which is mediated by the enzyme nucleoside diphosphate kinase 6. In humans, dCDP is involved in pyrimidine metabolism. Outside of the human body, dCDP has been detected, but not quantified in, several different foods, such as climbing beans, fox grapes, chinese mustards, angelica, and guava. This could make dCDP a potential biomarker for the consumption of these foods. A 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001245
     RDKit          3D
dCDP
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.5890   -1.4988   -1.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.1332   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.6342    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.2714    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3791    0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0302    0.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6274    1.5172    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.6202    0.5699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4303    2.6222    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.2501    1.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7191   -0.0782    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.0147   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.3930   -1.0952 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9768    0.0550   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -2.0509   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.4136    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925    0.2396   -0.1238 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4665    0.0817   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    1.6425    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -1.0578    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.5666    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.8609   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.9628   -1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.2302   -1.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435   -2.4747   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.7493   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.5463    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.1127    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.2753    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.9428   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.9805    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.7818   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.7851    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.2090    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.6419    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -1.0749    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -2.1883    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    2.3455    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.8605    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 10 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  2  0
 21  6  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
M  END


  Mrv1652309042000192D          

 24 25  0  0  1  0            999 V2000
    2.1343    0.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    0.0928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7530   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2750   -0.7148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.2268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -1.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.2234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -0.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001245

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
FTDHDKPUHBLBTL-SHYZEUOFSA-N

> <FORMULA>
C9H15N3O10P2

> <MOLECULAR_WEIGHT>
387.177

> <EXACT_MASS>
387.023266739

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.767607896278484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.590131106588101

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2110547045641784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7869997246775

> <JCHEM_PKA_STRONGEST_BASIC>
0.29647546987304596

> <JCHEM_POLAR_SURFACE_AREA>
201.43999999999997

> <JCHEM_REFRACTIVITY>
74.7799

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dCDP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001245
     RDKit          3D
dCDP
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.5890   -1.4988   -1.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.1332   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.6342    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.2714    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3791    0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0302    0.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6274    1.5172    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.6202    0.5699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4303    2.6222    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.2501    1.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7191   -0.0782    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.0147   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.3930   -1.0952 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9768    0.0550   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -2.0509   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.4136    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925    0.2396   -0.1238 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4665    0.0817   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    1.6425    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -1.0578    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.5666    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.8609   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.9628   -1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.2302   -1.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435   -2.4747   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.7493   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.5463    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.1127    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.2753    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.9428   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.9805    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.7818   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.7851    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.2090    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.6419    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -1.0749    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -2.1883    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    2.3455    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.8605    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 10 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  2  0
 21  6  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0       3.984   0.654   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.508   0.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.139  -0.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.305   2.162   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.309   1.052   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.059  -1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.608   0.116   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       4.831  -1.873   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.761   2.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.058   0.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.513  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.922   1.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.411   0.609   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.398  -2.566   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.385   2.098   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.547  -0.423   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -4.080  -0.423   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -5.613  -0.423   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.087  -1.957   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.087   1.110   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -7.153  -0.417   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -7.160  -1.950   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.687  -0.417   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.160   1.116   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    5   13   11                                                  
CONECT   11    6   14   10                                                  
CONECT   12    7   15    9                                                  
CONECT   13   10   16                                                       
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17   21                                                       
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0001245
HETATM    1  N1  UNL     1       6.589  -1.499  -1.614  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.358  -1.133  -1.033  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.371  -0.634   0.270  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.183  -0.271   0.857  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.987  -0.379   0.218  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.820   0.030   0.933  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.627   1.517   0.781  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.124   1.620   0.570  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.430   2.622   1.349  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.324   0.250   1.010  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.719  -0.078   0.564  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.908   0.015  -0.791  1.00  0.00           O  
HETATM   13  P1  UNL     1      -3.542  -0.393  -1.095  1.00  0.00           P  
HETATM   14  O3  UNL     1      -3.977   0.055  -2.454  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.789  -2.051  -0.858  1.00  0.00           O  
HETATM   16  O5  UNL     1      -4.447   0.414   0.104  1.00  0.00           O  
HETATM   17  P2  UNL     1      -6.092   0.240  -0.124  1.00  0.00           P  
HETATM   18  O6  UNL     1      -6.466   0.082  -1.589  1.00  0.00           O  
HETATM   19  O7  UNL     1      -6.883   1.642   0.446  1.00  0.00           O  
HETATM   20  O8  UNL     1      -6.725  -1.058   0.778  1.00  0.00           O  
HETATM   21  O9  UNL     1       0.645  -0.567   0.468  1.00  0.00           O  
HETATM   22  C9  UNL     1       3.010  -0.861  -1.029  1.00  0.00           C  
HETATM   23  O10 UNL     1       1.894  -0.963  -1.629  1.00  0.00           O  
HETATM   24  N3  UNL     1       4.167  -1.230  -1.642  1.00  0.00           N  
HETATM   25  H1  UNL     1       6.944  -2.475  -1.619  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.162  -0.749  -2.057  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.329  -0.546   0.786  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.219   0.113   1.868  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.946  -0.275   1.993  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.195   1.943  -0.070  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.926   1.981   1.761  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.034   1.782  -0.517  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.347   2.785   1.010  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.268   0.209   2.104  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.402   0.642   1.059  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.980  -1.075   0.935  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.796  -2.188   0.143  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.216   2.345   0.704  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.151  -1.861   0.700  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3   24   24
CONECT    3    4    4   27
CONECT    4    5   28
CONECT    5    6   22
CONECT    6    7   21   29
CONECT    7    8   30   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   21   34
CONECT   11   12   35   36
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   37
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   38
CONECT   20   39
CONECT   22   23   23   24
END

HMDB0001245
     RDKit          3D
dCDP
 39 40  0  0  0  0  0  0  0  0999 V2000
    6.5890   -1.4988   -1.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -1.1332   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.6342    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.2714    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3791    0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0302    0.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6274    1.5172    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.6202    0.5699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4303    2.6222    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.2501    1.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7191   -0.0782    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.0147   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.3930   -1.0952 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9768    0.0550   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -2.0509   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.4136    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925    0.2396   -0.1238 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4665    0.0817   -1.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    1.6425    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -1.0578    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.5666    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.8609   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.9628   -1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.2302   -1.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435   -2.4747   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -0.7493   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.5463    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.1127    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.2753    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.9428   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.9805    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.7818   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.7851    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.2090    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.6419    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -1.0749    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -2.1883    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    2.3455    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.8605    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 10 21  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  2  0
 21  6  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  1
  7 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxycytidine 5'-diphosphate	ChEBI
2'-Deoxycytidine diphosphate	ChEBI
D-1beta-Ribofuranosylcytosine diphosphate	ChEBI
Deoxycytidine diphosphate	ChEBI
2'-Deoxycytidine 5'-diphosphoric acid	Generator
2'-Deoxycytidine diphosphoric acid	Generator
D-1b-Ribofuranosylcytosine diphosphate	Generator
D-1b-Ribofuranosylcytosine diphosphoric acid	Generator
D-1beta-Ribofuranosylcytosine diphosphoric acid	Generator
D-1Β-ribofuranosylcytosine diphosphate	Generator
D-1Β-ribofuranosylcytosine diphosphoric acid	Generator
Deoxycytidine diphosphoric acid	Generator
2'-Deoxy-cytidine 5'-pyrophosphate	HMDB
2'-Deoxy-cytidine pyrophosphate	HMDB
2'-Deoxycytidine-5'-diphosphate	HMDB
4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidinone	HMDB
4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidinone	HMDB
delta-1beta-Ribofuranosylcytosine diphosphate	HMDB
Deoxy-CDP	HMDB
Deoxycytidine 5'-diphosphate	HMDB

Chemical Formula

C₉H₁₅N₃O₁₀P₂

Average Molecular Weight

387.177

Monoisotopic Molecular Weight

387.023266739

IUPAC Name

[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

dCDP

CAS Registry Number

800-73-7

SMILES

NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChI Key

FTDHDKPUHBLBTL-SHYZEUOFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Alkyl phosphate
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:28846 )
2'-deoxycytidine phosphate (CHEBI:28846 )
Deoxyribonucleotides (C00705 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	172.9	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000387
[M+H]+	Not Available	172.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000387

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	201.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.78 m³·mol⁻¹	ChemAxon
Polarizability	30.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.134	31661259
DarkChem	[M-H]-	177.411	31661259
AllCCS	[M+H]+	179.463	32859911
AllCCS	[M-H]-	173.19	32859911
DeepCCS	[M+H]+	162.113	30932474
DeepCCS	[M-H]-	159.718	30932474
DeepCCS	[M-2H]-	194.289	30932474
DeepCCS	[M+Na]+	169.961	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	173.2	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.57 minutes	32390414
Predicted by Siyang on May 30, 2022	9.1653 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.52 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	452.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	406.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	236.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	301.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	276.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	855.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	549.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	60.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	569.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	853.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	472.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dCDP	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	4250.7	Standard polar	33892256
dCDP	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	2798.1	Standard non polar	33892256
dCDP	NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	3707.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dCDP,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3277.7	Semi standard non polar	33892256
dCDP,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)O	3323.2	Semi standard non polar	33892256
dCDP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3311.8	Semi standard non polar	33892256
dCDP,1TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	3340.8	Semi standard non polar	33892256
dCDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3248.8	Semi standard non polar	33892256
dCDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3141.5	Standard non polar	33892256
dCDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5192.9	Standard polar	33892256
dCDP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3242.2	Semi standard non polar	33892256
dCDP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3132.6	Standard non polar	33892256
dCDP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5190.1	Standard polar	33892256
dCDP,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	3281.6	Semi standard non polar	33892256
dCDP,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	3181.5	Standard non polar	33892256
dCDP,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	5270.3	Standard polar	33892256
dCDP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3265.5	Semi standard non polar	33892256
dCDP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3190.5	Standard non polar	33892256
dCDP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	4933.7	Standard polar	33892256
dCDP,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3343.0	Semi standard non polar	33892256
dCDP,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3234.8	Standard non polar	33892256
dCDP,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	4969.7	Standard polar	33892256
dCDP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3275.5	Semi standard non polar	33892256
dCDP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3184.4	Standard non polar	33892256
dCDP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5014.0	Standard polar	33892256
dCDP,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3327.2	Semi standard non polar	33892256
dCDP,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3228.4	Standard non polar	33892256
dCDP,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	5003.9	Standard polar	33892256
dCDP,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	3320.9	Semi standard non polar	33892256
dCDP,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	3252.7	Standard non polar	33892256
dCDP,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C	5208.9	Standard polar	33892256
dCDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3182.9	Semi standard non polar	33892256
dCDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3162.3	Standard non polar	33892256
dCDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4782.7	Standard polar	33892256
dCDP,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3266.0	Semi standard non polar	33892256
dCDP,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3306.1	Standard non polar	33892256
dCDP,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	4672.6	Standard polar	33892256
dCDP,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3260.7	Semi standard non polar	33892256
dCDP,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	3240.6	Standard non polar	33892256
dCDP,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C=C1	4717.7	Standard polar	33892256
dCDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3193.5	Semi standard non polar	33892256
dCDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3156.5	Standard non polar	33892256
dCDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4831.0	Standard polar	33892256
dCDP,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3260.3	Semi standard non polar	33892256
dCDP,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3228.5	Standard non polar	33892256
dCDP,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	4770.4	Standard polar	33892256
dCDP,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3214.1	Semi standard non polar	33892256
dCDP,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3250.2	Standard non polar	33892256
dCDP,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	4901.7	Standard polar	33892256
dCDP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3230.2	Semi standard non polar	33892256
dCDP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3222.5	Standard non polar	33892256
dCDP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4566.9	Standard polar	33892256
dCDP,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3314.4	Semi standard non polar	33892256
dCDP,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3292.7	Standard non polar	33892256
dCDP,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	4500.1	Standard polar	33892256
dCDP,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)O	3274.5	Semi standard non polar	33892256
dCDP,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)O	3319.2	Standard non polar	33892256
dCDP,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)O	4614.0	Standard polar	33892256
dCDP,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3314.2	Semi standard non polar	33892256
dCDP,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3283.3	Standard non polar	33892256
dCDP,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4518.4	Standard polar	33892256
dCDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3172.4	Semi standard non polar	33892256
dCDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3155.5	Standard non polar	33892256
dCDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4457.0	Standard polar	33892256
dCDP,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3274.3	Semi standard non polar	33892256
dCDP,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	3251.7	Standard non polar	33892256
dCDP,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C=C1	4311.8	Standard polar	33892256
dCDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3213.0	Semi standard non polar	33892256
dCDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3272.4	Standard non polar	33892256
dCDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4373.3	Standard polar	33892256
dCDP,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3271.3	Semi standard non polar	33892256
dCDP,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3246.9	Standard non polar	33892256
dCDP,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4315.0	Standard polar	33892256
dCDP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3209.5	Semi standard non polar	33892256
dCDP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3257.5	Standard non polar	33892256
dCDP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4441.0	Standard polar	33892256
dCDP,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3319.6	Semi standard non polar	33892256
dCDP,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3287.8	Standard non polar	33892256
dCDP,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	4070.1	Standard polar	33892256
dCDP,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3269.3	Semi standard non polar	33892256
dCDP,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	3316.1	Standard non polar	33892256
dCDP,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C	4200.6	Standard polar	33892256
dCDP,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3277.5	Semi standard non polar	33892256
dCDP,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	3310.5	Standard non polar	33892256
dCDP,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O	4197.1	Standard polar	33892256
dCDP,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3275.2	Semi standard non polar	33892256
dCDP,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3227.0	Standard non polar	33892256
dCDP,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C=C1	3884.5	Standard polar	33892256
dCDP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3236.8	Semi standard non polar	33892256
dCDP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3237.8	Standard non polar	33892256
dCDP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4000.5	Standard polar	33892256
dCDP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3235.5	Semi standard non polar	33892256
dCDP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3229.7	Standard non polar	33892256
dCDP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3987.6	Standard polar	33892256
dCDP,5TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3285.6	Semi standard non polar	33892256
dCDP,5TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3270.4	Standard non polar	33892256
dCDP,5TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3785.8	Standard polar	33892256
dCDP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3291.4	Semi standard non polar	33892256
dCDP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3188.7	Standard non polar	33892256
dCDP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3629.7	Standard polar	33892256
dCDP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3528.8	Semi standard non polar	33892256
dCDP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O)O	3564.6	Semi standard non polar	33892256
dCDP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3552.8	Semi standard non polar	33892256
dCDP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	3610.6	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3700.8	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3533.6	Standard non polar	33892256
dCDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5246.5	Standard polar	33892256
dCDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3693.0	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3533.1	Standard non polar	33892256
dCDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5246.3	Standard polar	33892256
dCDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	3772.6	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	3599.9	Standard non polar	33892256
dCDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1	5230.1	Standard polar	33892256
dCDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3705.1	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3565.6	Standard non polar	33892256
dCDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	5040.4	Standard polar	33892256
dCDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	3807.4	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	3622.0	Standard non polar	33892256
dCDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	5031.1	Standard polar	33892256
dCDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3716.5	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	3539.5	Standard non polar	33892256
dCDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O	5109.0	Standard polar	33892256
dCDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3808.6	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3626.1	Standard non polar	33892256
dCDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	5068.9	Standard polar	33892256
dCDP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	3728.0	Semi standard non polar	33892256
dCDP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	3632.3	Standard non polar	33892256
dCDP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C=C1)[Si](C)(C)C(C)(C)C	5150.8	Standard polar	33892256
dCDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3858.4	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3680.5	Standard non polar	33892256
dCDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4887.0	Standard polar	33892256
dCDP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	3895.7	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	3851.4	Standard non polar	33892256
dCDP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4792.9	Standard polar	33892256
dCDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	3938.2	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	3789.1	Standard non polar	33892256
dCDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C=C1	4847.0	Standard polar	33892256
dCDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3866.4	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3656.0	Standard non polar	33892256
dCDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4925.8	Standard polar	33892256
dCDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3938.4	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3794.4	Standard non polar	33892256
dCDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4894.0	Standard polar	33892256
dCDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3847.6	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3811.9	Standard non polar	33892256
dCDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O	4948.9	Standard polar	33892256
dCDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3862.2	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3686.4	Standard non polar	33892256
dCDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4690.5	Standard polar	33892256
dCDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3970.0	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3819.7	Standard non polar	33892256
dCDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4670.8	Standard polar	33892256
dCDP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)O	3902.4	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)O	3847.4	Standard non polar	33892256
dCDP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)OP(=O)(O)O	4746.7	Standard polar	33892256
dCDP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	3973.2	Semi standard non polar	33892256
dCDP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	3787.0	Standard non polar	33892256
dCDP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4692.7	Standard polar	33892256
dCDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3988.9	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3716.9	Standard non polar	33892256
dCDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4568.7	Standard polar	33892256
dCDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4100.2	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	3894.6	Standard non polar	33892256
dCDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C=C1	4478.7	Standard polar	33892256
dCDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4042.1	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3935.8	Standard non polar	33892256
dCDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4506.7	Standard polar	33892256
dCDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4101.5	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	3870.1	Standard non polar	33892256
dCDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4490.4	Standard polar	33892256
dCDP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4036.2	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3932.9	Standard non polar	33892256
dCDP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4575.3	Standard polar	33892256
dCDP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4130.7	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	3885.6	Standard non polar	33892256
dCDP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C=C1	4286.3	Standard polar	33892256
dCDP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4061.6	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3970.1	Standard non polar	33892256
dCDP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4361.9	Standard polar	33892256
dCDP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4066.5	Semi standard non polar	33892256
dCDP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	3945.2	Standard non polar	33892256
dCDP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	4366.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - dCDP GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-7912000000-ef0991eaee32b505e016	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCDP GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9851100000-62426a0730b483cea09b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCDP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dCDP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP LC-ESI-QTOF , negative-QTOF	splash10-0570-9418000000-2d9af3073a3dc2deba5d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP , negative-QTOF	splash10-056r-9511000000-84defb0c7de79c169ebf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP LC-ESI-QTOF , positive-QTOF	splash10-000i-0409000000-e5af2ab8466aa7c560d3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0903000000-1de5fa4ac24e19830f39	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP 10V, Negative-QTOF	splash10-000i-0009000000-4aa3ce1bf37251d7fc83	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP 20V, Negative-QTOF	splash10-056r-9435000000-55592321586c623c4830	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP 30V, Positive-QTOF	splash10-0a4i-0903000000-1de5fa4ac24e19830f39	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP 35V, Negative-QTOF	splash10-056r-9411000000-84bbde6c497548c746d1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dCDP 40V, Negative-QTOF	splash10-004i-9100000000-63f9c6b289fb024c58fa	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 10V, Positive-QTOF	splash10-03di-0900000000-e584f4f2cb1a8a01a7e7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 20V, Positive-QTOF	splash10-03di-3910000000-d34603d21a6d1d52ae1f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 40V, Positive-QTOF	splash10-03di-5900000000-52ac41f181e1d5fbf96a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 10V, Negative-QTOF	splash10-000f-4209000000-ea241dab90201ce7963e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 20V, Negative-QTOF	splash10-004i-9601000000-55120f468bf1ebba66cd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 40V, Negative-QTOF	splash10-004i-9100000000-bd81788fb13a599a4f60	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 10V, Positive-QTOF	splash10-03di-0900000000-63028e00ccb9887f46f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 20V, Positive-QTOF	splash10-03di-1900000000-9b943638c706a10be8db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 40V, Positive-QTOF	splash10-03di-3910000000-f5ebfcca0e4ec5d76afa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 10V, Negative-QTOF	splash10-000i-0409000000-47d71d5707b30d7b3ad5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 20V, Negative-QTOF	splash10-004i-9324000000-25bfbc45e3248b83b219	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dCDP 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pyrimidine metabolism	Not Available
Beta Ureidopropionase Deficiency		Not Available
UMP Synthase Deficiency (Orotic Aciduria)		Not Available
Dihydropyrimidinase Deficiency		Not Available
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022510

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxycytidine_diphosphate

METLIN ID

6105

PubChem Compound

150855

PDB ID

Not Available

ChEBI ID

28846

Food Biomarker Ontology

Not Available

VMH ID

DCDP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Nara, Takashi; Misawa, Masanaru. Bacterial phosphorylation of 5'-deoxycytidine monophosphate to di-or triphosphate. Jpn. Tokkyo Koho (1971), 2 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Chiu TH, Morimoto H, Baker JJ: Biosynthesis and characterization of phosphatidylglycerophosphoglycerol, a possible intermediate in lipoteichoic acid biosynthesis in Streptococcus sanguis. Biochim Biophys Acta. 1993 Feb 24;1166(2-3):222-8. [PubMed:8443240 ]

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UMP-CMP kinase

General function:: Involved in ATP binding
Specific function:: Catalyzes specific phosphoryl transfer from ATP to UMP and CMP.
Gene Name:: CMPK1
Uniprot ID:: P30085
Molecular weight:: 20180.12

Reactions

Adenosine triphosphate + dCMP → ADP + dCDP	details

Enzyme Details

2. Uridine-cytidine kinase 1

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK1
Uniprot ID:: Q9HA47
Molecular weight:: 22760.43

Reactions

dCTP + Uridine → dCDP + Uridine 5'-monophosphate	details
dCTP + Cytidine → dCDP + Cytidine monophosphate	details

Enzyme Details

3. Nucleoside diphosphate kinase, mitochondrial

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:: NME4
Uniprot ID:: O00746
Molecular weight:: 20658.45

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

4. Ribonucleoside-diphosphate reductase large subunit

General function:: Involved in oxidation reduction
Specific function:: Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides.
Gene Name:: RRM1
Uniprot ID:: P23921
Molecular weight:: 90069.375

Reactions

dCDP + Thioredoxin disulfide + Water → Thioredoxin + CDP	details

Enzyme Details

5. Nucleoside diphosphate kinase A

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:: NME1
Uniprot ID:: P15531
Molecular weight:: 17148.635

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

6. Nucleoside diphosphate kinase 7

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:: NME7
Uniprot ID:: Q9Y5B8
Molecular weight:: 42491.365

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

7. Ribonucleoside-diphosphate reductase subunit M2

General function:: Involved in oxidoreductase activity
Specific function:: Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides. Inhibits Wnt signaling.
Gene Name:: RRM2
Uniprot ID:: P31350
Molecular weight:: 44877.25

Reactions

dCDP + Thioredoxin disulfide + Water → Thioredoxin + CDP	details

Enzyme Details

8. Nucleoside diphosphate kinase B

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:: NME2
Uniprot ID:: P22392
Molecular weight:: 30136.92

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

9. Nucleoside diphosphate kinase 3

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:: NME3
Uniprot ID:: Q13232
Molecular weight:: 19014.85

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Enzyme Details

10. Nucleoside diphosphate kinase 6

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Inhibitor of p53-induced apoptosis.
Gene Name:: NME6
Uniprot ID:: O75414
Molecular weight:: 22002.965

Reactions

Adenosine triphosphate + dCDP → ADP + dCTP	details

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Showing metabocard for dCDP (HMDB0001245)

MOL for HMDB0001245 (dCDP)

3D MOL for HMDB0001245 (dCDP)

3D SDF for HMDB0001245 (dCDP)

3D-SDF for HMDB0001245 (dCDP)

PDB for HMDB0001245 (dCDP)

3D PDB for HMDB0001245 (dCDP)

SMILES for HMDB0001245 (dCDP)

INCHI for HMDB0001245 (dCDP)

Structure for HMDB0001245 (dCDP)

3D Structure for HMDB0001245 (dCDP)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

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Reactions

Reactions

Reactions

Reactions

Reactions

Reactions