6-(3-methylphenyl)sulfanyl-7H-purine
Basic information
- CAS
5444-09-7- Standard SMILES
Cc1cccc(Sc2ncnc3nc[nH]c23)c1- InChIKey
ADDYYCKFGJCXGZ-UHFFFAOYSA-N- Molecular formula
- C12H10N4S
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.06261751
Names & identifiers
- Preferred name
- 6-(3-methylphenyl)sulfanyl-7H-purine
- IUPAC
- 6-(3-methylphenyl)sulfanyl-7H-purine
Names & synonyms
5444-09-76-(3-methylphenyl)sulfanyl-7H-purinePurine, 6-(m-tolythio)CHEMBL1749126-(m-tolylsulfanyl)-9H-purineDTXSID10332708NSC19490NSC-194906-[(3-Methylphenyl)sulfanyl]-7H-purine
Database identifiers
- CAS
5444-09-7- PubChem CID
- 459891
- DTXSID
DTXSID10332708- ChEMBL
CHEMBL174912
Properties
Computed structural properties
- XLogP
- 2.9
- 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
- 263
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Compound notes
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