6-sulfanyl-3,9-dihydro-2H-purin-2-one

• ChemBase ID: 119257
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: n1c(c2c([nH]c1=O)[nH]cn2)S
• Canonical SMILES: O=c1nc(S)c2c([nH]1)[nH]cn2
• InChI: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
• InChIKey: RJOXFJDOUQJOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanyl-3,9-dihydro-2H-purin-2-one
• IUPAC Traditional name: 6-sulfanyl-3,9-dihydropurin-2-one
• Synonyms: 6-mercapto-3,9-dihydro-2H-purin-2-one

Database IDs

• PubChem SID: 162107858
• PubChem CID: 1268107

CALCULATED PROPERTIES

• Acid pKa: 10.800587
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6335451
• LogD (pH = 7.4): 0.63445985
• Log P: 0.634634
• Molar Refractivity: 42.0609 cm^3
• Polarizability: 15.2022705 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true