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Showing metabocard for 6-Methylmercaptopurine (HMDB0060412)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:00:46 UTC
Update Date2023-02-21 17:29:58 UTC
HMDB IDHMDB0060412
Secondary Accession Numbers
  • HMDB60412
Metabolite Identification
Common Name6-Methylmercaptopurine
Description6-Methylmercaptopurine, also known as thiopurine S-methylether, belongs to the class of organic compounds known as 6-thiopurines. 6-thiopurines are compounds containing a purine that carries a thiol group at the 6-position. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. It is a thiopurine. 6-Methylmercaptopurine is a metabolite of mercaptopurine. 6-Methylmercaptopurine is a strong basic compound (based on its pKa). Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. 6-Methylmercaptopurine exists in all living organisms, ranging from bacteria to humans. S-adenosylhomocysteine and 6-methylmercaptopurine can be biosynthesized from mercaptopurine and S-adenosylmethionine through the action of the enzyme thiopurine S-methyltransferase. In humans, 6-methylmercaptopurine is involved in mercaptopurine metabolism pathway.
Structure
Data?1677000598
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060412 (6-Methylmercaptopurine)


  Mrv0541 05161318002D          

 11 12  0  0  0  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0060412 (6-Methylmercaptopurine)

HMDB0060412
     RDKit          3D
6-Methylmercaptopurine
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.2190   -0.0871   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.1760    1.3320 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.6564    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    1.9422    0.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    2.2992    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.3630    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.0488    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.0327    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.1011    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.6679    0.6895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.3214    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    0.6567   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.0105    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -1.1090   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    3.3399    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -1.0558   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -3.1179    0.3148 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0060412 (6-Methylmercaptopurine)


  Mrv0541 05161318002D          

 11 12  0  0  0  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060412

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

> <INCHI_KEY>
UIJIQXGRFSPYQW-UHFFFAOYSA-N

> <FORMULA>
C6H6N4S

> <MOLECULAR_WEIGHT>
166.204

> <EXACT_MASS>
166.031316902

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.999975968473382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(methylsulfanyl)-9H-purine

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.9261303623333335

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92352113532333

> <JCHEM_PKA_STRONGEST_BASIC>
4.713919930295466

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
44.6578

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylthiopurine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060412 (6-Methylmercaptopurine)

HMDB0060412
     RDKit          3D
6-Methylmercaptopurine
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.2190   -0.0871   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    0.1760    1.3320 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.6564    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    1.9422    0.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    2.2992    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.3630    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.0488    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.0327    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.1011    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.6679    0.6895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.3214    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    0.6567   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.0105    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -1.1090   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    3.3399    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -1.0558   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -3.1179    0.3148 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0060412 (6-Methylmercaptopurine)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       6.121  -2.310   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    7    8                                                       
CONECT    3    9   10                                                       
CONECT    4    5    6    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    2    4                                                       
CONECT    8    2    5                                                       
CONECT    9    3    5                                                       
CONECT   10    3    6                                                       
CONECT   11    1    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0060412 (6-Methylmercaptopurine)

COMPND    HMDB0060412
HETATM    1  C1  UNL     1       3.219  -0.087  -0.131  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.171   0.176   1.332  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.542   0.656   0.825  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.193   1.942   0.639  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.039   2.299   0.256  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.975   1.363   0.043  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.680   0.049   0.215  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.463  -1.033   0.056  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.675  -2.101   0.356  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.438  -1.668   0.690  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.408  -0.321   0.610  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.966   0.657  -0.931  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.271   0.011   0.213  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.092  -1.109  -0.531  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.254   3.340   0.125  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.481  -1.056  -0.240  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.042  -3.118   0.315  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7
CONECT    7    8   11   11
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   11
END
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SMILES for HMDB0060412 (6-Methylmercaptopurine)

CSC1=NC=NC2=C1N=CN2
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INCHI for HMDB0060412 (6-Methylmercaptopurine)

InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Thiopurine S-methyletherChEBI
MethylmercaptopurineHMDB
6-MethylmercaptopurineChEBI
6-MethylthiopurineMeSH
Chemical FormulaC6H6N4S
Average Molecular Weight166.204
Monoisotopic Molecular Weight166.031316902
IUPAC Name6-(methylsulfanyl)-9H-purine
Traditional Name6-methylthiopurine
CAS Registry NumberNot Available
SMILES
CSC1=NC=NC2=C1N=CN2
InChI Identifier
InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChI KeyUIJIQXGRFSPYQW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-thiopurines. 6-Thiopurines are compounds containing a purine that carries a thiol group at the 6-position. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-thiopurines
Alternative Parents
Substituents
  • 6-thiopurine
  • Aryl thioether
  • Alkylarylthioether
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available128.2http://allccs.zhulab.cn/database/detail?ID=AllCCS00002135
[M+H]+Not Available130.3http://allccs.zhulab.cn/database/detail?ID=AllCCS00002135
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.6 g/LALOGPS
logP0.64ALOGPS
logP0.93ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)4.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.66 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.98431661259
DarkChem[M-H]-132.04931661259
DeepCCS[M+H]+130.86130932474
DeepCCS[M-H]-127.29830932474
DeepCCS[M-2H]-164.77530932474
DeepCCS[M+Na]+139.87530932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-131.632859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-133.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.09 minutes32390414
Predicted by Siyang on May 30, 20229.5574 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1683.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid318.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid108.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid219.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid91.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid325.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid323.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid710.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid283.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid870.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid282.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate406.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA252.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water79.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-MethylmercaptopurineCSC1=NC=NC2=C1N=CN22282.3Standard polar33892256
6-MethylmercaptopurineCSC1=NC=NC2=C1N=CN21788.3Standard non polar33892256
6-MethylmercaptopurineCSC1=NC=NC2=C1N=CN22001.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methylmercaptopurine,1TMS,isomer #1CSC1=NC=NC2=C1N=CN2[Si](C)(C)C1861.3Semi standard non polar33892256
6-Methylmercaptopurine,1TMS,isomer #1CSC1=NC=NC2=C1N=CN2[Si](C)(C)C1839.4Standard non polar33892256
6-Methylmercaptopurine,1TMS,isomer #1CSC1=NC=NC2=C1N=CN2[Si](C)(C)C2685.9Standard polar33892256
6-Methylmercaptopurine,1TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C2069.1Semi standard non polar33892256
6-Methylmercaptopurine,1TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C2074.7Standard non polar33892256
6-Methylmercaptopurine,1TBDMS,isomer #1CSC1=NC=NC2=C1N=CN2[Si](C)(C)C(C)(C)C2729.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylmercaptopurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-3900000000-5450fbc7c306ca432d9a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methylmercaptopurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Positive-QTOFsplash10-014i-0900000000-b5dc085b582cc9c648f42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Positive-QTOFsplash10-014i-0900000000-f0c111c1f47b72a35d842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 35V, Positive-QTOFsplash10-014i-0900000000-35cd4aed5e1e9fd6dc802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 35V, Positive-QTOFsplash10-014i-0900000000-af8ebae7f0bc421a249a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Positive-QTOFsplash10-014i-0900000000-6760f142fed1e17faef72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 40V, Positive-QTOFsplash10-00vj-9400000000-9bce9778d96d995a6d0b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Positive-QTOFsplash10-014i-0900000000-73098bd9587dbd01daf62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 40V, Positive-QTOFsplash10-00vj-9400000000-addd3466b446032dab792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 35V, Negative-QTOFsplash10-014i-0900000000-d0f4892e5a4bfca971022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 35V, Negative-QTOFsplash10-0uxr-0900000000-e0147c59dcb00323d6242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Negative-QTOFsplash10-0udi-0900000000-9040c771de850467da252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 35V, Negative-QTOFsplash10-0gi1-3900000000-037bb346a619ecce099c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Negative-QTOFsplash10-0gb9-0900000000-0857c249f02c41d9b4892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Methylmercaptopurine 40V, Negative-QTOFsplash10-014i-9600000000-fd37fea8ca2d02c10f912021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Positive-QTOFsplash10-014i-0900000000-c4246e06dc5bb517b84a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Positive-QTOFsplash10-014i-0900000000-34b7aa251463372ebb712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 40V, Positive-QTOFsplash10-0006-9500000000-d5deee2755af859be56c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Negative-QTOFsplash10-014i-0900000000-0ea1841b20f3a789060b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Negative-QTOFsplash10-014i-1900000000-0d48b186067b926b80ff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 40V, Negative-QTOFsplash10-014i-2900000000-8e795930466ee68a8a802017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Positive-QTOFsplash10-014i-0900000000-efb7d7ad268f0baf92012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Positive-QTOFsplash10-014i-0900000000-efb7d7ad268f0baf92012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 40V, Positive-QTOFsplash10-0006-9300000000-c1889b7c116e207c39f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 10V, Negative-QTOFsplash10-014i-0900000000-e3dc1c0f5b026ada40212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methylmercaptopurine 20V, Negative-QTOFsplash10-014i-0900000000-e05b7e9fa45fd16d8ea52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16614
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5778
PDB IDXQG
ChEBI ID28279
Food Biomarker OntologyNot Available
VMH IDM01166
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Thiopurine S-methyltransferase
General function:
Involved in thiopurine S-methyltransferase activity
Specific function:
Catalyzes the S-methylation of thiopurine drugs such as 6-mercaptopurine.
Gene Name:
TPMT
Uniprot ID:
P51580
Molecular weight:
28180.09
Reactions
Mercaptopurine + S-Adenosylmethionine → 6-Methylmercaptopurine + S-Adenosylhomocysteinedetails
Enzyme Details
2. Hypoxanthine-guanine phosphoribosyltransferase
General function:
Involved in hypoxanthine phosphoribosyltransferase activity
Specific function:
Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Plays a central role in the generation of purine nucleotides through the purine salvage pathway.
Gene Name:
HPRT1
Uniprot ID:
P00492
Molecular weight:
24579.155
Reactions
6-Methylmercaptopurine + Phosphoribosyl pyrophosphate → 6-Methylthiopurine 5'-monophosphate ribonucleotide + Pyrophosphatedetails