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

• ChemBase ID: 176494
• Molecular Formular: C13H11N5O3
• Molecular Mass: 285.25814
• Monoisotopic Mass: 285.08618924
• SMILES: [nH]1c(nc(=O)c2c1nc[nH]2)NC(=O)COc1ccccc1
• Canonical SMILES: O=C(Nc1nc(=O)c2c([nH]1)nc[nH]2)COc1ccccc1
• InChI: InChI=1S/C13H11N5O3/c19-9(6-21-8-4-2-1-3-5-8)16-13-17-11-10(12(20)18-13)14-7-15-11/h1-5,7H,6H2,(H3,14,15,16,17,18,19,20)
• InChIKey: VXZMETBWWUIXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-oxo-6,7-dihydro-3H-purin-2-yl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(6-oxo-3,7-dihydropurin-2-yl)-2-phenoxyacetamide
• Synonyms: N-(6,7-Dihydro-6-oxo-1H-purin-2-yl)-2-phenoxy-acetamide; N2-Phenoxyacetyl Guanine

Database IDs

• CAS Number: 144782-23-0
• PubChem SID: 164232404
• PubChem CID: 10946024

CALCULATED PROPERTIES

• Acid pKa: 8.373953
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.85801405
• LogD (pH = 7.4): 0.816764
• Log P: 0.8590063
• Molar Refractivity: 74.307 cm^3
• Polarizability: 27.271452 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >280°C (dec.)

Safety Information

• Storage Condition: Refrigerator