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Showing metabocard for 6-Thioxanthine (HMDB0247108)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:07:21 UTC
Update Date2021-09-26 22:56:35 UTC
HMDB IDHMDB0247108
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Thioxanthine
Description6-sulfanyl-9H-purin-2-ol belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 6-sulfanyl-9H-purin-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-thioxanthine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Thioxanthine 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 HMDB0247108 (6-Thioxanthine)

  Mrv1652306031609402D          

 11 12  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
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3D MOL for HMDB0247108 (6-Thioxanthine)

HMDB0247108
     RDKit          3D
6-Thioxanthine
 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0151   -1.6721    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.9439    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.3471   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.0993   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.8168   -1.0171 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    0.5557   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    1.0324   -0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.0240   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.0546    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -0.7842    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.4887    0.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -1.7358    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.6273    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.1608   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -1.9841    0.5370 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
  5 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0247108 (6-Thioxanthine)

  Mrv1652306031609402D          

 11 12  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247108

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2=C(N=CN2)C(S)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
RJOXFJDOUQJOMQ-UHFFFAOYSA-N

> <FORMULA>
C5H4N4OS

> <MOLECULAR_WEIGHT>
168.17

> <EXACT_MASS>
168.010581939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.083297135104482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-sulfanyl-9H-purin-2-ol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7663411039999999

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776467977827117

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.17035734268602

> <JCHEM_PKA_STRONGEST_BASIC>
0.6708569392356991

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
41.8356

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-sulfanyl-9H-purin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247108 (6-Thioxanthine)

HMDB0247108
     RDKit          3D
6-Thioxanthine
 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0151   -1.6721    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.9439    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.3471   -0.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.0993   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.8168   -1.0171 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    0.5557   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    1.0324   -0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.0240   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.0546    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -0.7842    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.4887    0.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -1.7358    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.6273    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.1608   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -1.9841    0.5370 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
  5 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0247108 (6-Thioxanthine)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1    6    7                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2    7    8                                                  
CONECT    4    2    9   11                                                  
CONECT    5    8    9   10                                                  
CONECT    6    1    2                                                       
CONECT    7    1    3                                                       
CONECT    8    3    5                                                       
CONECT    9    4    5                                                       
CONECT   10    5                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0247108 (6-Thioxanthine)

COMPND    HMDB0247108
HETATM    1  O1  UNL     1       3.015  -1.672   0.190  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.826  -0.944   0.035  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.869   0.347  -0.345  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.782   1.099  -0.512  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.835   2.817  -1.017  1.00  0.00           S  
HETATM    6  C3  UNL     1      -0.467   0.556  -0.291  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.725   1.032  -0.369  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.581   0.024  -0.032  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.834  -1.055   0.247  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.527  -0.784   0.104  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.616  -1.489   0.254  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.428  -1.736   1.125  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.611   3.627   0.092  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.654   0.161  -0.019  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.194  -1.984   0.537  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   13
CONECT    6    7   10
CONECT    7    8    8
CONECT    8    9   14
CONECT    9   10   15
CONECT   10   11   11
END
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SMILES for HMDB0247108 (6-Thioxanthine)

OC1=NC2=C(N=CN2)C(S)=N1
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INCHI for HMDB0247108 (6-Thioxanthine)

InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Sulphanyl-9H-purin-2-olGenerator
ThioxanthineMeSH
Chemical FormulaC5H4N4OS
Average Molecular Weight168.17
Monoisotopic Molecular Weight168.010581939
IUPAC Name6-sulfanyl-9H-purin-2-ol
Traditional Name6-sulfanyl-9H-purin-2-ol
CAS Registry NumberNot Available
SMILES
OC1=NC2=C(N=CN2)C(S)=N1
InChI Identifier
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
InChI KeyRJOXFJDOUQJOMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. 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 ParentPurinones
Alternative Parents
Substituents
  • Purinethione
  • Purinone
  • Pyrimidone
  • Pyrimidinethione
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiolactam
  • Urea
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16161
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 ]