2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one

• ChemBase ID: 102785
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: O=c1[nH]c(=S)[nH]c2c1[nH]cn2
• Canonical SMILES: S=c1[nH]c(=O)c2c([nH]1)nc[nH]2
• InChI: InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: XNHFAGRBSMMFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 2-sulfanylidene-3,7-dihydro-1H-purin-6-one
• Synonyms: 6-Hydroxy-2-mercaptopurine; 2-THIOXANTHINE

Database IDs

• CAS Number: 2487-40-3
• EC Number: 219-636-7
• PubChem SID: 162090580
• PubChem CID: 1268185

CALCULATED PROPERTIES

• Acid pKa: 7.0063605
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6701843
• LogD (pH = 7.4): 0.1939472
• Log P: 0.6828058
• Molar Refractivity: 44.9128 cm^3
• Polarizability: 15.729942 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UP0825000

DETAILS

MP Biomedicals - 02103038

Crystalline