1-(2-hydroxyethyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115119
• Molecular Formular: C7H8N4O2S
• Molecular Mass: 212.22902
• Monoisotopic Mass: 212.03679652
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C7H8N4O2S/c12-2-1-11-5-4(3-8-11)6(13)10-7(14)9-5/h3,12H,1-2H2,(H2,9,10,13,14)
• InChIKey: ORKYZKHJOXOZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)-6-sulfanyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-hydroxyethyl)-6-mercapto-1,5-dihydro-4{H}-pyrazolo[3,4-{d}]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09743054
• PubChem SID: 162100383
• PubChem CID: 42281588

CALCULATED PROPERTIES

• Acid pKa: 6.2262473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.48150483
• LogD (pH = 7.4): -1.29729
• Log P: -0.412599
• Molar Refractivity: 65.1072 cm^3
• Polarizability: 19.250479 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.76147

Product Information

• Purity: 95+%