Basic information
- CAS
5444-08-6- Standard SMILES
Cc1ccc(Sc2ncnc3nc[nH]c23)cc1- InChIKey
PVQBKEDASIBTAR-UHFFFAOYSA-N- Molecular formula
- C12H10N4S
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.06261751
Names & identifiers
- Preferred name
- 6-(4-methylphenyl)sulfanyl-7H-purine
- IUPAC
- 6-(4-methylphenyl)sulfanyl-7H-purine
Names & synonyms
5444-08-66-(4-methylphenyl)sulfanyl-7H-purinePurine, 6-(p-tolylthio)Purine, 6-(p-tolylthio)-CHEMBL3674006-(p-tolylsulfanyl)-9H-purineDTXSID80332710NSC19489NSC-194896-(4-methylphenyl)sulfanyl-5H-purine6-[(4-Methylphenyl)sulfanyl]-7H-purineDS-005800
Database identifiers
- CAS
5444-08-6- PubChem CID
- 459936
- DTXSID
DTXSID80332710- ChEMBL
CHEMBL367400
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 255
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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