8-benzylsulfanyl-7H-purine
Basic information
- CAS
13516-51-3- Standard SMILES
c1ccc(CSc2nc3ncncc3[nH]2)cc1- InChIKey
IGOVQXQGQHKPLM-UHFFFAOYSA-N- Molecular formula
- C12H10N4S
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.06261751
Names & identifiers
- Preferred name
- 8-benzylsulfanyl-7H-purine
- IUPAC
- 8-benzylsulfanyl-7H-purine
Names & synonyms
13516-51-38-(Benzylthio)-9H-purineMLS0007369888-benzylsulfanyl-7H-purine8-(benzylsulfanyl)-7h-purineNSC38845Oprea1_049614CHEMBL1526917SCHEMBL11356169DTXSID40284766HMS2750F24NSC-38845
Show more names
SMR000393946
Database identifiers
- CAS
13516-51-3- PubChem CID
- 236401
- DTXSID
DTXSID40284766- ChEMBL
CHEMBL1526917
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 245
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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