2-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetic acid

• ChemBase ID: 271907
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: c12c(c(=O)[nH]cn2)cnn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C7H6N4O3/c12-5(13)2-11-6-4(1-10-11)7(14)9-3-8-6/h1,3H,2H2,(H,12,13)(H,8,9,14)
• InChIKey: CSTPQBYWSUAIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetic acid
• IUPAC Traditional name: {4-oxo-5H-pyrazolo[3,4-d]pyrimidin-1-yl}acetic acid
• Synonyms: (4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD18089454
• PubChem SID: 164327817
• PubChem CID: 50990567

CALCULATED PROPERTIES

• Acid pKa: 2.8593335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8693726
• LogD (pH = 7.4): -4.772003
• Log P: -1.2801238
• Molar Refractivity: 57.1407 cm^3
• Polarizability: 16.254751 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.301

Product Information

• Purity: 95%