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

• ChemBase ID: 67914
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: n1c[nH]c2nc(nc(c12)S)O
• Canonical SMILES: Oc1nc(S)c2c(n1)[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-9H-purin-2-ol; 6-sulfanyl-7H-purin-2-ol
• IUPAC Traditional name: 6-sulfanyl-9H-purin-2-ol; 6-sulfanyl-7H-purin-2-ol
• Synonyms: 6-Mercapto-9H-purin-2-ol; 2-HYDROXY-6-MERCAPTOPURINE; 6-Thioxanthine

Database IDs

• CAS Number: 2002-59-7
• MDL Number: MFCD00143509
• PubChem SID: 162033649
• PubChem CID: 1268107

CALCULATED PROPERTIES

• Acid pKa: 7.170357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.75750494
• LogD (pH = 7.4): 0.361295
• Log P: 0.7663411
• Molar Refractivity: 41.8356 cm^3
• Polarizability: 15.928911 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05205562

MP Biomedicals Rare Chemical collection