2-sulfanyl-9H-purin-6-ol

• ChemBase ID: 295717
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: c1[nH]c2c(n1)c(nc(n2)S)O
• Canonical SMILES: Sc1nc(O)c2c(n1)[nH]cn2
• 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-sulfanyl-9H-purin-6-ol
• IUPAC Traditional name: 2-thioxanthene
• Synonyms: 6-Hydroxy-2-mercaptopurine; 6-Hydroxy-2-purinethiol; 2-Thioxanthine; 2-硫代黄嘌呤

Database IDs

• CAS Number: 2487-40-3
• EC Number: 219-636-7
• MDL Number: MFCD00031505
• PubChem SID: 180681248
• PubChem CID: 1268185

CALCULATED PROPERTIES

• Acid pKa: 8.741193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.76610756
• LogD (pH = 7.4): 0.748312
• Log P: 0.7663411
• Molar Refractivity: 41.8356 cm^3
• Polarizability: 15.937158 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: UP0825000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%