N-(6-oxo-6,7-dihydro-3H-purin-2-yl)acetamide

• ChemBase ID: 159296
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: c1(nc(=O)c2c([nH]1)nc[nH]2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(=O)c2c([nH]1)nc[nH]2
• 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-oxo-6,7-dihydro-3H-purin-2-yl)acetamide
• IUPAC Traditional name: N-(6-oxo-3,7-dihydropurin-2-yl)acetamide
• Synonyms: N-(6,9-Dihydro-6-oxo-1H-purin-2-yl)acetamide; 2-N-Acetylguanine; 2-Acetamido-6-hydroxypurine; N2-Acetylguanine

Database IDs

• CAS Number: 19962-37-9
• PubChem SID: 162253431
• PubChem CID: 88319

CALCULATED PROPERTIES

• Acid pKa: 8.40459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.65883887
• LogD (pH = 7.4): -0.6973587
• Log P: -0.6578973
• Molar Refractivity: 48.3449 cm^3
• Polarizability: 17.075344 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A178250

Protected guanine

REFERENCES

• Tretyakova, N., et al.: Chem. Res. Toxicol., 20, 284 (2007)
• Rana, S., et al.: Bioorg. Med. Chem. Lett., 19, 670 (2007)