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

• ChemBase ID: 115118
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: n1c2c(c(=O)[nH]c1S)cn[nH]2
• Canonical SMILES: Sc1[nH]c(=O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: SXRSXYWROQWSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444281; MFCD00022782
• PubChem SID: 162101223
• PubChem CID: 3034349

CALCULATED PROPERTIES

• Acid pKa: 6.1057105
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.06530735
• LogD (pH = 7.4): -0.78786075
• Log P: 0.15382694
• Molar Refractivity: 43.5989 cm^3
• Polarizability: 15.001217 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.55153
• Hydrophobicity(logP): -1.892

Product Information

• Purity: 95%; 95+%