1-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 276097
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c12c(n(nc1SC)C)nc[nH]c2=O
• Canonical SMILES: CSc1nn(c2c1c(=O)[nH]cn2)C
• InChI: InChI=1S/C7H8N4OS/c1-11-5-4(7(10-11)13-2)6(12)9-3-8-5/h3H,1-2H3,(H,8,9,12)
• InChIKey: ANLUMRRYKKCVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-methyl-3-(methylsulfanyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD19382038
• PubChem SID: 164332007
• PubChem CID: 54594004

CALCULATED PROPERTIES

• Acid pKa: 9.343344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4645122
• LogD (pH = 7.4): 0.46021134
• Log P: 0.46456754
• Molar Refractivity: 64.1285 cm^3
• Polarizability: 18.546968 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -0.5

Product Information

• Purity: 95%