2-(methylsulfanyl)-9H-purine-6,8-diol

• ChemBase ID: 295444
• Molecular Formular: C6H6N4O2S
• Molecular Mass: 198.20244
• Monoisotopic Mass: 198.02114645
• SMILES: CSc1nc2c(c(n1)O)nc([nH]2)O
• Canonical SMILES: CSc1nc2[nH]c(nc2c(n1)O)O
• InChI: InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
• InChIKey: ABNKHLJAVYVWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-9H-purine-6,8-diol
• IUPAC Traditional name: 2-(methylsulfanyl)-9H-purine-6,8-diol
• Synonyms: 6,8-Dihydroxy-2-(methylmercapto)purine; 6,8-Dihydroxy-2-(methylthio)purine; 6,8-二羟基-2-甲硫基嘌呤

Database IDs

• CAS Number: 14443-37-9
• MDL Number: MFCD00022637
• PubChem SID: 180680975
• PubChem CID: 229271

CALCULATED PROPERTIES

• Acid pKa: 8.793626
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.681836
• LogD (pH = 7.4): 1.6665175
• Log P: 1.6820358
• Molar Refractivity: 48.0389 cm^3
• Polarizability: 18.429989 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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%