6-[(3-bromophenyl)methylsulfanyl]-9H-purin-2-ol
Basic information
- CAS
646510-76-1- Standard SMILES
O=c1nc(SCc2cccc(Br)c2)c2[nH]cnc2[nH]1- InChIKey
FSDBPRQOYAPJTK-UHFFFAOYSA-N- Molecular formula
- C12H9BrN4OS
- Average molar mass
- 337.2 g/mol
- Monoisotopic mass
- 335.96804
Names & identifiers
- Preferred name
- 6-[(3-bromophenyl)methylsulfanyl]-9H-purin-2-ol
- IUPAC
- 6-[(3-bromophenyl)methylsulfanyl]-3,7-dihydropurin-2-one
Names & synonyms
646510-76-16-[(3-bromophenyl)methylsulfanyl]-9H-purin-2-olAC1L9XUSDTXSID903330316-(3-Bromobenzylthio)2-hydroxypurine6-{[(3-Bromophenyl)methyl]sulfanyl}-3,7-dihydro-2H-purin-2-one
Database identifiers
- CAS
646510-76-1- PubChem CID
- 477983
- DTXSID
DTXSID90333031
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
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