N-(6-hydroxy-9H-purin-2-yl)acetamide

• ChemBase ID: 236757
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: c1(nc2c(c(n1)O)nc[nH]2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
• InChIKey: MXSMRDDXWJSGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-hydroxy-9H-purin-2-yl)acetamide
• IUPAC Traditional name: N-(6-hydroxy-9H-purin-2-yl)acetamide
• Synonyms: N-(6-hydroxy-9H-purin-2-yl)acetamide; 2-Acetamido-6-hydroxypurine

Database IDs

• CAS Number: 19962-37-9
• MDL Number: MFCD00078201; MFCD00067049
• PubChem SID: 164292667
• PubChem CID: 88319

CALCULATED PROPERTIES

• Acid pKa: 8.904709
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.089311816
• LogD (pH = 7.4): -0.10116045
• Log P: -0.08915571
• Molar Refractivity: 48.6888 cm^3
• Polarizability: 17.806688 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): -1.351

Product Information

• Purity: 95%; 95+%