3,7-Dihydro-6-[(Phenylmethyl)Thio]-2H-Purin-2-One
[CAS# 5446-42-4]

Identification

• Name: 3,7-Dihydro-6-[(Phenylmethyl)Thio]-2H-Purin-2-One
• Synonyms: 6-(Phenylmethylthio)-3,7-Dihydropurin-2-One; 6-(Benzylthio)-3,7-Dihydropurin-2-One; 3H-Purin-3-One, 1,7-Dihydro-6-((Phenylmethyl)Thio)- (9Ci)
• Molecular Formula: C₁₂H₁₀N₄OS
• Molecular Weight: 258.30
• CAS Registry Number: 5446-42-4
• SMILES: C3=CC=C(CSC1=NC(NC2=C1[NH]C=N2)=O)C=C3
• InChI: 1S/C12H10N4OS/c17-12-15-10-9(13-7-14-10)11(16-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16,17)
• InChIKey: XKLXGBRBFJZZOP-UHFFFAOYSA-N

Properties

• Density: 1.511g/cm³ (Cal.)
• Boiling point: 662°C at 760 mmHg (Cal.)
• Flash point: 354.2°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370