Basic information
- CAS
646509-56-0- Standard SMILES
O=c1nc(SCc2ccccc2Cl)c2[nH]cnc2[nH]1- InChIKey
IXFUHFDMDQCGDQ-UHFFFAOYSA-N- Molecular formula
- C12H9ClN4OS
- Average molar mass
- 292.74 g/mol
- Monoisotopic mass
- 292.0185598
Names & identifiers
- Preferred name
- 6-[(2-chlorophenyl)methylsulfanyl]-9H-purin-2-ol
- IUPAC
- 6-[(2-chlorophenyl)methylsulfanyl]-3,7-dihydropurin-2-one
Names & synonyms
646509-56-06-[(2-chlorophenyl)methylsulfanyl]-9H-purin-2-olAC1L9XWDCHEMBL177779DTXSID403330416-(2-Chlorobenzylthio)2-hydroxypurine6-{[(2-Chlorophenyl)methyl]sulfanyl}-3,7-dihydro-2H-purin-2-one
Database identifiers
- CAS
646509-56-0- PubChem CID
- 478002
- DTXSID
DTXSID40333041- ChEMBL
CHEMBL177779
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 392
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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