N-(9H-purin-6-yl)acetamide

• ChemBase ID: 192890
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: c12c(NC(=O)C)ncnc1[nH]cn2
• Canonical SMILES: CC(=O)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C7H7N5O/c1-4(13)12-7-5-6(9-2-8-5)10-3-11-7/h2-3H,1H3,(H2,8,9,10,11,12,13)
• InChIKey: ZURGFCUYILNMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-purin-6-yl)acetamide
• IUPAC Traditional name: N-(9H-purin-6-yl)acetamide

Database IDs

• PubChem SID: 164248800
• PubChem CID: 748208

CALCULATED PROPERTIES

• Acid pKa: 9.710709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47759902
• LogD (pH = 7.4): -0.4666991
• Log P: -0.46437642
• Molar Refractivity: 46.7619 cm^3
• Polarizability: 17.137995 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds