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Showing metabocard for 2-Methyl-6-thiopurine (HMDB0245224)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:18:59 UTC
Update Date2021-09-26 22:53:34 UTC
HMDB IDHMDB0245224
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-6-thiopurine
Description2-Methyl-6-thiopurine belongs to the class of organic compounds known as purinethiones. These are purines in which the purine moiety bears a thioketone. Based on a literature review very few articles have been published on 2-Methyl-6-thiopurine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-6-thiopurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-6-thiopurine 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 HMDB0245224 (2-Methyl-6-thiopurine)


  Mrv1533004171519002D          

 11 12  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245224 (2-Methyl-6-thiopurine)

HMDB0245224
     RDKit          3D
2-Methyl-6-thiopurine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.8652   -0.8050   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.2610   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.0530   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    1.4687   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    3.2000   -0.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.5699   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    0.6942   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.5304    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -1.4020    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.7754    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.1551    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.4544    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.0550    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -1.3604   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    3.9240    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.7798    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -2.4412    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  6  1  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 HMDB0245224 (2-Methyl-6-thiopurine)


  Mrv1533004171519002D          

 11 12  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245224

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(S)=C2N=CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)

> <INCHI_KEY>
YWQVHMHIKOYWHQ-UHFFFAOYSA-N

> <FORMULA>
C6H6N4S

> <MOLECULAR_WEIGHT>
166.2

> <EXACT_MASS>
166.031317383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.34479185600934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-9H-purine-6-thiol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.9094300216666668

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.166063896004719

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.534626088976219

> <JCHEM_PKA_STRONGEST_BASIC>
0.6564634889999597

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
44.53309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-9H-purine-6-thiol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245224 (2-Methyl-6-thiopurine)

HMDB0245224
     RDKit          3D
2-Methyl-6-thiopurine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.8652   -0.8050   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.2610   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.0530   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    1.4687   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    3.2000   -0.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.5699   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    0.6942   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.5304    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -1.4020    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.7754    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.1551    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.4544    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.0550    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -1.3604   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    3.9240    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.7798    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -2.4412    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  6  1  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 HMDB0245224 (2-Methyl-6-thiopurine)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       4.924  -0.237   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0245224 (2-Methyl-6-thiopurine)

COMPND    HMDB0245224
HETATM    1  C1  UNL     1      -2.865  -0.805  -0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.481  -0.261  -0.053  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.208   1.053  -0.152  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.083   1.469  -0.159  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.511   3.200  -0.288  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.125   0.570  -0.067  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.477   0.694  -0.050  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.029  -0.530   0.058  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.007  -1.402   0.107  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.829  -0.775   0.034  1.00  0.00           C  
HETATM   11  N4  UNL     1      -0.478  -1.155   0.038  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.024  -1.454   0.872  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.559   0.055   0.100  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.057  -1.360  -0.969  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.573   3.924   0.279  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.085  -0.780   0.099  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.099  -2.441   0.191  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   15
CONECT    6    7   10
CONECT    7    8    8
CONECT    8    9   16
CONECT    9   10   17
CONECT   10   11   11
END
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SMILES for HMDB0245224 (2-Methyl-6-thiopurine)

CC1=NC(S)=C2N=CNC2=N1
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INCHI for HMDB0245224 (2-Methyl-6-thiopurine)

InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H6N4S
Average Molecular Weight166.2
Monoisotopic Molecular Weight166.031317383
IUPAC Name2-methyl-9H-purine-6-thiol
Traditional Name2-methyl-9H-purine-6-thiol
CAS Registry NumberNot Available
SMILES
CC1=NC(S)=C2N=CNC2=N1
InChI Identifier
InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)
InChI KeyYWQVHMHIKOYWHQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinethiones. These are purines in which the purine moiety bears a thioketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurinethiones
Alternative Parents
Substituents
  • Purinethione
  • Pyrimidinethione
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
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 PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.63ALOGPS
logP0.91ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.53ChemAxon
pKa (Strongest Basic)0.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.53 m³·mol⁻¹ChemAxon
Polarizability16.34 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]+130.79930932474
DeepCCS[M-H]-126.9730932474
DeepCCS[M-2H]-164.54230932474
DeepCCS[M+Na]+139.89630932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.632859911
AllCCS[M+NH4]+141.032859911
AllCCS[M+Na]+142.232859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-133.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-6-thiopurineCC1=NC(S)=C2N=CNC2=N12497.6Standard polar33892256
2-Methyl-6-thiopurineCC1=NC(S)=C2N=CNC2=N11985.5Standard non polar33892256
2-Methyl-6-thiopurineCC1=NC(S)=C2N=CNC2=N12168.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-6-thiopurine,1TMS,isomer #1CC1=NC(S[Si](C)(C)C)=C2N=C[NH]C2=N11939.2Semi standard non polar33892256
2-Methyl-6-thiopurine,1TMS,isomer #1CC1=NC(S[Si](C)(C)C)=C2N=C[NH]C2=N12029.1Standard non polar33892256
2-Methyl-6-thiopurine,1TMS,isomer #1CC1=NC(S[Si](C)(C)C)=C2N=C[NH]C2=N12781.2Standard polar33892256
2-Methyl-6-thiopurine,1TMS,isomer #2CC1=NC(S)=C2N=CN([Si](C)(C)C)C2=N12036.4Semi standard non polar33892256
2-Methyl-6-thiopurine,1TMS,isomer #2CC1=NC(S)=C2N=CN([Si](C)(C)C)C2=N11960.7Standard non polar33892256
2-Methyl-6-thiopurine,1TMS,isomer #2CC1=NC(S)=C2N=CN([Si](C)(C)C)C2=N12426.3Standard polar33892256
2-Methyl-6-thiopurine,2TMS,isomer #1CC1=NC(S[Si](C)(C)C)=C2N=CN([Si](C)(C)C)C2=N12065.1Semi standard non polar33892256
2-Methyl-6-thiopurine,2TMS,isomer #1CC1=NC(S[Si](C)(C)C)=C2N=CN([Si](C)(C)C)C2=N12084.1Standard non polar33892256
2-Methyl-6-thiopurine,2TMS,isomer #1CC1=NC(S[Si](C)(C)C)=C2N=CN([Si](C)(C)C)C2=N12483.6Standard polar33892256
2-Methyl-6-thiopurine,1TBDMS,isomer #1CC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C[NH]C2=N12189.0Semi standard non polar33892256
2-Methyl-6-thiopurine,1TBDMS,isomer #1CC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C[NH]C2=N12271.2Standard non polar33892256
2-Methyl-6-thiopurine,1TBDMS,isomer #1CC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=C[NH]C2=N12869.1Standard polar33892256
2-Methyl-6-thiopurine,1TBDMS,isomer #2CC1=NC(S)=C2N=CN([Si](C)(C)C(C)(C)C)C2=N12272.2Semi standard non polar33892256
2-Methyl-6-thiopurine,1TBDMS,isomer #2CC1=NC(S)=C2N=CN([Si](C)(C)C(C)(C)C)C2=N12155.6Standard non polar33892256
2-Methyl-6-thiopurine,1TBDMS,isomer #2CC1=NC(S)=C2N=CN([Si](C)(C)C(C)(C)C)C2=N12501.5Standard polar33892256
2-Methyl-6-thiopurine,2TBDMS,isomer #1CC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([Si](C)(C)C(C)(C)C)C2=N12447.8Semi standard non polar33892256
2-Methyl-6-thiopurine,2TBDMS,isomer #1CC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([Si](C)(C)C(C)(C)C)C2=N12519.0Standard non polar33892256
2-Methyl-6-thiopurine,2TBDMS,isomer #1CC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([Si](C)(C)C(C)(C)C)C2=N12610.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-6-thiopurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-46f3493f838c05ef00db2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-6-thiopurine 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-Methyl-6-thiopurine 10V, Positive-QTOFsplash10-014i-0900000000-4463d2171c7d81cc7bcc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-thiopurine 20V, Positive-QTOFsplash10-001i-0900000000-709aefdbe330bea644792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-thiopurine 40V, Positive-QTOFsplash10-000x-6900000000-d29b89af6c927295c5bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-thiopurine 10V, Negative-QTOFsplash10-0159-0900000000-6fdd4c60533d77e53abf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-thiopurine 20V, Negative-QTOFsplash10-001i-0900000000-4840ec781019eda3e0772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-thiopurine 40V, Negative-QTOFsplash10-014i-9100000000-714abbb40bf5e1962cd22021-10-12Wishart 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 ID2301167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181599
PDB IDNot Available
ChEBI IDNot Available
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 ]