3-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 254575
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12c(c(=O)[nH]c(n1)CCC(=O)O)cnn2C
• Canonical SMILES: OC(=O)CCc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C9H10N4O3/c1-13-8-5(4-10-13)9(16)12-6(11-8)2-3-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H,11,12,16)
• InChIKey: UCAUVNVDANIZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD09863310
• PubChem SID: 164310485
• PubChem CID: 25504167

CALCULATED PROPERTIES

• Acid pKa: 3.4588904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9160783
• LogD (pH = 7.4): -4.277298
• Log P: -0.8845457
• Molar Refractivity: 66.4399 cm^3
• Polarizability: 19.794062 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.72

Product Information

• Purity: 95%