N-(6-formyl-4-oxo-4,8-dihydropteridin-2-yl)acetamide

• ChemBase ID: 158927
• Molecular Formular: C9H7N5O3
• Molecular Mass: 233.18358
• Monoisotopic Mass: 233.05488911
• SMILES: n1c(nc2c(c1=O)nc(c[nH]2)C=O)NC(=O)C
• Canonical SMILES: O=Cc1c[nH]c2c(n1)c(=O)nc(n2)NC(=O)C
• InChI: InChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)
• InChIKey: DDBCPKAHJKOGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-formyl-4-oxo-4,8-dihydropteridin-2-yl)acetamide
• IUPAC Traditional name: N-(6-formyl-4-oxo-8H-pteridin-2-yl)acetamide
• Synonyms: N-(6-Formyl-3,4-dihydro-4-oxo-2-pteridinyl)acetamide; 2-Acetamido-4-hydroxy-6-pteridinecarboxaldehyde; NSC 129965; 2-Acetamido-6-formylpteridin-4-one

Database IDs

• CAS Number: 29769-49-1
• PubChem SID: 162253062
• PubChem CID: 279446

CALCULATED PROPERTIES

• Log P: -1.7437359
• Molar Refractivity: 55.8907 cm^3
• Polarizability: 20.484804 Å^3
• Polar Surface Area: 112.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.787355
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.763612
• LogD (pH = 7.4): -2.3170485

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A158440

pteridine derivative

REFERENCES

• Freisleben, A., et al.: J. Agric. Food Chem., 50, 4760 (2002)