1-benzyl-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 117921
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2Cc1ccccc1
• Canonical SMILES: Sc1[nH]c(=O)c2c(n1)n(nc2)Cc1ccccc1
• InChI: InChI=1S/C12H10N4OS/c17-11-9-6-13-16(10(9)14-12(18)15-11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,17,18)
• InChIKey: ZSUNRRTZKNVOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-benzyl-6-sulfanyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-benzyl-6-mercapto-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD16631863
• PubChem SID: 162090152
• PubChem CID: 45496698

CALCULATED PROPERTIES

• Acid pKa: 6.3832736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9526601
• LogD (pH = 7.4): 1.1884772
• Log P: 2.001976
• Molar Refractivity: 83.4275 cm^3
• Polarizability: 26.256948 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.72053

Product Information

• Purity: 95+%