1-(2-methoxyethyl)-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 122972
• Molecular Formular: C11H13N3O6
• Molecular Mass: 283.23742
• Monoisotopic Mass: 283.08043515
• SMILES: c12c(c(=O)[nH]c(=O)n1CCOC)C(C(=O)O)CC(=O)N2
• Canonical SMILES: COCCn1c(=O)[nH]c(=O)c2c1NC(=O)CC2C(=O)O
• InChI: InChI=1S/C11H13N3O6/c1-20-3-2-14-8-7(9(16)13-11(14)19)5(10(17)18)4-6(15)12-8/h5H,2-4H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)
• InChIKey: UIOIPHFQPYILSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2,4,7-trioxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-2,4,7-trioxo-3H,5H,6H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-2,4,7-trioxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162217325
• PubChem CID: 25251727

CALCULATED PROPERTIES

• Acid pKa: 3.808297
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.644641
• LogD (pH = 7.4): -5.213168
• Log P: -1.9504069
• Molar Refractivity: 73.11 cm^3
• Polarizability: 24.460732 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true