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Showing metabocard for 2-Aminopurine (HMDB0245025)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:08:16 UTC
Update Date2021-10-01 18:30:48 UTC
HMDB IDHMDB0245025
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminopurine
Description2-aminopurine, also known as 1H-purin-2-amine, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. 2-aminopurine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-aminopurine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminopurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminopurine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245025 (2-Aminopurine)


  Mrv1652304272018482D          

 10 11  0  0  0  0            999 V2000
   -1.2822    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245025 (2-Aminopurine)

HMDB0245025
     RDKit          3D
2-Aminopurine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.6398   -0.9544   -0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -0.4372   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.7846    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.3041    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.6423    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    0.8745    0.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.1961    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.1356   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.6832   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.1348   -0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.4095   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.3435    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    2.2992    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -0.2200    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.0773   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
 10 15  1  0
M  END
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3D SDF for HMDB0245025 (2-Aminopurine)


  Mrv1652304272018482D          

 10 11  0  0  0  0            999 V2000
   -1.2822    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245025

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1NC=C2N=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
MWBWWFOAEOYUST-UHFFFAOYSA-N

> <FORMULA>
C5H5N5

> <MOLECULAR_WEIGHT>
135.1267

> <EXACT_MASS>
135.054495185

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.431431688394145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-purin-2-imine

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.075870513

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.491343631918348

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.537651287481992

> <JCHEM_PKA_STRONGEST_BASIC>
5.441250888157062

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
46.233700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopurine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245025 (2-Aminopurine)

HMDB0245025
     RDKit          3D
2-Aminopurine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.6398   -0.9544   -0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -0.4372   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.7846    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.3041    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.6423    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    0.8745    0.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.1961    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.1356   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -0.6832   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.1348   -0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.4095   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    1.3435    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    2.2992    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -0.2200    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.0773   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0245025 (2-Aminopurine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -2.393   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.727  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.061  -1.540   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -3.727   0.770   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.405   1.246   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.405  -1.246   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -2.393  -1.540   0.000  0.00  0.00           N+0
CONECT    1    3    7                                                       
CONECT    2    8    9                                                       
CONECT    3    1    4    8                                                  
CONECT    4    3    9   10                                                  
CONECT    5    6    7   10                                                  
CONECT    6    5                                                            
CONECT    7    1    5                                                       
CONECT    8    2    3                                                       
CONECT    9    2    4                                                       
CONECT   10    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0245025 (2-Aminopurine)

COMPND    HMDB0245025
HETATM    1  N1  UNL     1      -2.640  -0.954  -0.807  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.503  -0.437  -0.411  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.491   0.785   0.151  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.316   1.304   0.553  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.884   0.642   0.418  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.172   0.875   0.705  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.901  -0.196   0.316  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.102  -1.136  -0.226  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.839  -0.683  -0.196  1.00  0.00           C  
HETATM   10  N5  UNL     1      -0.365  -1.135  -0.571  1.00  0.00           N  
HETATM   11  H1  UNL     1      -3.520  -0.410  -0.680  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.385   1.343   0.282  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.251   2.299   1.018  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.978  -0.220   0.456  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.405  -2.077  -1.008  1.00  0.00           H  
CONECT    1    2    2   11
CONECT    2    3   10
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9    9
CONECT    9   10
CONECT   10   15
END
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SMILES for HMDB0245025 (2-Aminopurine)

N=C1NC=C2N=CN=C2N1
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INCHI for HMDB0245025 (2-Aminopurine)

InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1H-Purin-2-amineChEBI
2'-Amino-purineChEBI
2-Amino purineChEBI
2 AminopurineMeSH
Chemical FormulaC5H5N5
Average Molecular Weight135.1267
Monoisotopic Molecular Weight135.054495185
IUPAC Name2,3-dihydro-1H-purin-2-imine
Traditional Name2-aminopurine
CAS Registry NumberNot Available
SMILES
N=C1NC=C2N=CN=C2N1
InChI Identifier
InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
InChI KeyMWBWWFOAEOYUST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurines and purine derivatives
Alternative Parents
Substituents
  • Purine
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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 PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.54ChemAxon
pKa (Strongest Basic)5.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area72.63 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.23 m³·mol⁻¹ChemAxon
Polarizability12.43 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
DeepCCS[M+H]+121.62130932474
DeepCCS[M-H]-118.14430932474
DeepCCS[M-2H]-155.43830932474
DeepCCS[M+Na]+130.31530932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.832859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-126.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.8215 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid851.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid325.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid42.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid98.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid282.4 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 Acid291.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)256.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid565.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid118.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid703.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid159.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate395.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA283.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water240.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminopurineN=C1NC=C2N=CN=C2N12812.3Standard polar33892256
2-AminopurineN=C1NC=C2N=CN=C2N11853.3Standard non polar33892256
2-AminopurineN=C1NC=C2N=CN=C2N11957.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminopurine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=C2N=CN=C2[NH]11743.0Semi standard non polar33892256
2-Aminopurine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=C2N=CN=C2[NH]11816.8Standard non polar33892256
2-Aminopurine,1TMS,isomer #1C[Si](C)(C)N=C1[NH]C=C2N=CN=C2[NH]12820.3Standard polar33892256
2-Aminopurine,1TMS,isomer #2C[Si](C)(C)N1C=C2N=CN=C2[NH]C1=N1963.4Semi standard non polar33892256
2-Aminopurine,1TMS,isomer #2C[Si](C)(C)N1C=C2N=CN=C2[NH]C1=N1831.9Standard non polar33892256
2-Aminopurine,1TMS,isomer #2C[Si](C)(C)N1C=C2N=CN=C2[NH]C1=N2892.5Standard polar33892256
2-Aminopurine,1TMS,isomer #3C[Si](C)(C)N1C2=NC=NC2=C[NH]C1=N1844.1Semi standard non polar33892256
2-Aminopurine,1TMS,isomer #3C[Si](C)(C)N1C2=NC=NC2=C[NH]C1=N1801.3Standard non polar33892256
2-Aminopurine,1TMS,isomer #3C[Si](C)(C)N1C2=NC=NC2=C[NH]C1=N2870.3Standard polar33892256
2-Aminopurine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=NC=NC2=CN1[Si](C)(C)C1897.0Semi standard non polar33892256
2-Aminopurine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=NC=NC2=CN1[Si](C)(C)C1952.1Standard non polar33892256
2-Aminopurine,2TMS,isomer #1C[Si](C)(C)N=C1[NH]C2=NC=NC2=CN1[Si](C)(C)C2628.1Standard polar33892256
2-Aminopurine,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C=C2N=CN=C2N1[Si](C)(C)C1820.4Semi standard non polar33892256
2-Aminopurine,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C=C2N=CN=C2N1[Si](C)(C)C1933.4Standard non polar33892256
2-Aminopurine,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C=C2N=CN=C2N1[Si](C)(C)C2590.2Standard polar33892256
2-Aminopurine,2TMS,isomer #3C[Si](C)(C)N1C=C2N=CN=C2N([Si](C)(C)C)C1=N1920.2Semi standard non polar33892256
2-Aminopurine,2TMS,isomer #3C[Si](C)(C)N1C=C2N=CN=C2N([Si](C)(C)C)C1=N1922.6Standard non polar33892256
2-Aminopurine,2TMS,isomer #3C[Si](C)(C)N1C=C2N=CN=C2N([Si](C)(C)C)C1=N2637.0Standard polar33892256
2-Aminopurine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=C2N=CN=C2N1[Si](C)(C)C1992.5Semi standard non polar33892256
2-Aminopurine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=C2N=CN=C2N1[Si](C)(C)C2030.4Standard non polar33892256
2-Aminopurine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C=C2N=CN=C2N1[Si](C)(C)C2379.2Standard polar33892256
2-Aminopurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=C2N=CN=C2[NH]12012.1Semi standard non polar33892256
2-Aminopurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=C2N=CN=C2[NH]12023.5Standard non polar33892256
2-Aminopurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C=C2N=CN=C2[NH]12920.3Standard polar33892256
2-Aminopurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C2N=CN=C2[NH]C1=N2167.1Semi standard non polar33892256
2-Aminopurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C2N=CN=C2[NH]C1=N1991.5Standard non polar33892256
2-Aminopurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C2N=CN=C2[NH]C1=N2936.4Standard polar33892256
2-Aminopurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C[NH]C1=N2091.3Semi standard non polar33892256
2-Aminopurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C[NH]C1=N1968.0Standard non polar33892256
2-Aminopurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C[NH]C1=N2908.3Standard polar33892256
2-Aminopurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=CN1[Si](C)(C)C(C)(C)C2321.3Semi standard non polar33892256
2-Aminopurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=CN1[Si](C)(C)C(C)(C)C2354.2Standard non polar33892256
2-Aminopurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=CN1[Si](C)(C)C(C)(C)C2718.7Standard polar33892256
2-Aminopurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2270.2Semi standard non polar33892256
2-Aminopurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2342.6Standard non polar33892256
2-Aminopurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2668.1Standard polar33892256
2-Aminopurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C1=N2341.8Semi standard non polar33892256
2-Aminopurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C1=N2327.9Standard non polar33892256
2-Aminopurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C2N=CN=C2N([Si](C)(C)C(C)(C)C)C1=N2689.1Standard polar33892256
2-Aminopurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2524.8Semi standard non polar33892256
2-Aminopurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2686.7Standard non polar33892256
2-Aminopurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2568.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (3 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-5900000000-f54dbf15657fbe19ea842021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminopurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 10V, Positive-QTOFsplash10-000i-0900000000-c1ee2199364d0258bae12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 20V, Positive-QTOFsplash10-000i-0900000000-5c45352d5df81c74189a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 40V, Positive-QTOFsplash10-0apu-9300000000-be879c1905cfbd44d6c62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 10V, Negative-QTOFsplash10-001i-0900000000-f69382028826abe575802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 20V, Negative-QTOFsplash10-001i-0900000000-16ba32b77563d002c3252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminopurine 40V, Negative-QTOFsplash10-0a5c-9400000000-fc9d35094846175398c92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID9561
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Aminopurine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID479072
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Adenosine deaminase-like protein
General function:
Not Available
Specific function:
Catalyzes the hydrolysis of the free cytosolic methylated adenosine nucleotide N(6)-methyl-AMP (N6-mAMP) to produce inositol monophosphate (IMP) and methylamine (PubMed:21755941, PubMed:29884623). Is required for the catabolism of cytosolic N6-mAMP, which is derived from the degradation of mRNA containing N6-methylated adenine (m6A) (PubMed:21755941, PubMed:29884623). Catalyzes the removal of different alkyl groups not only from N6-substituted purine or 2-aminopurine nucleoside monophosphates but also from O6-substituted compounds in vitro (PubMed:21755941).
Gene Name:
ADAL
Uniprot ID:
Q6DHV7
Molecular weight:
40263.61