5-amino-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 254123
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c12c(ncn(c1=O)N)n(nc2)C
• Canonical SMILES: Nn1cnc2c(c1=O)cnn2C
• InChI: InChI=1S/C6H7N5O/c1-10-5-4(2-9-10)6(12)11(7)3-8-5/h2-3H,7H2,1H3
• InChIKey: TVKDNILWGVYQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09802066
• PubChem SID: 164310033
• PubChem CID: 13483763

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0549924
• LogD (pH = 7.4): -1.054588
• Log P: -1.0545828
• Molar Refractivity: 55.5402 cm^3
• Polarizability: 15.094078 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%