5-amino-2,6-dimethyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 84908
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: n1c(n(c(=O)c2cn(C)nc12)N)C
• Canonical SMILES: Cn1nc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C7H9N5O/c1-4-9-6-5(3-11(2)10-6)7(13)12(4)8/h3H,8H2,1-2H3
• InChIKey: APOYGMVLJHALMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,6-dimethyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-2,6-dimethyl-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00220101
• PubChem SID: 162072024
• PubChem CID: 2794983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.501243
• LogD (pH = 7.4): -0.5007242
• Log P: -0.5007176
• Molar Refractivity: 61.0909 cm^3
• Polarizability: 16.913393 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true