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

• ChemBase ID: 31885
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: c12c(n(nc2)CCC(=O)O)nc[nH]c1=O
• Canonical SMILES: OC(=O)CCn1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C8H8N4O3/c13-6(14)1-2-12-7-5(3-11-12)8(15)10-4-9-7/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
• InChIKey: RFLJNURDYJSWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052291
• PubChem SID: 160995192
• PubChem CID: 643162

CALCULATED PROPERTIES

• Acid pKa: 3.3030944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2231884
• LogD (pH = 7.4): -4.4713435
• Log P: -1.0431111
• Molar Refractivity: 61.8401 cm^3
• Polarizability: 18.057924 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false