N-{2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}acetamide

• ChemBase ID: 219376
• Molecular Formular: C12H9N5O3
• Molecular Mass: 271.23156
• Monoisotopic Mass: 271.07053917
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc1c(n2)ccc(c1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc1c(n2)c(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H9N5O3/c1-5(18)13-6-2-3-7-8(4-6)15-10-9(14-7)11(19)17-12(20)16-10/h2-4H,1H3,(H,13,18)(H2,15,16,17,19,20)
• InChIKey: DYMFPFUFFQWVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}acetamide
• IUPAC Traditional name: N-{2,4-dioxo-1H,3H-benzo[g]pteridin-8-yl}acetamide

Database IDs

• PubChem SID: 164275286
• PubChem CID: 5839674

CALCULATED PROPERTIES

• Acid pKa: 8.80288
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9405846
• LogD (pH = 7.4): 0.9241571
• Log P: 0.94079834
• Molar Refractivity: 69.973 cm^3
• Polarizability: 26.156046 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds