3H-pyrazolo[4,3-d]pyrimidin-7-ol

• ChemBase ID: 2852
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: Oc1ncnc2c1N=NC2
• Canonical SMILES: Oc1ncnc2c1N=NC2
• InChI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)
• InChIKey: OGCXIHWGXUQTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-pyrazolo[4,3-d]pyrimidin-7-ol
• IUPAC Traditional name: C5H4N4O
• Synonyms: 3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol

Database IDs

• PubChem SID: 160966299; 46504970
• PubChem CID: 5791881

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.820529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4873703
• LogD (pH = 7.4): 0.48720986
• Log P: 0.4873725
• Molar Refractivity: 35.5763 cm^3
• Polarizability: 12.037918 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -1.94
• Solubility (Water): 1.55e+00 g/l

DETAILS

DrugBank - DB03153

Drug information: experimental