2-amino-4,7-dioxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 122955
• Molecular Formular: C8H8N4O4
• Molecular Mass: 224.17352
• Monoisotopic Mass: 224.05455476
• SMILES: c12c(c(=O)[nH]c(n1)N)C(C(=O)O)CC(=O)N2
• Canonical SMILES: O=C1Nc2nc(N)[nH]c(=O)c2C(C1)C(=O)O
• InChI: InChI=1S/C8H8N4O4/c9-8-11-5-4(6(14)12-8)2(7(15)16)1-3(13)10-5/h2H,1H2,(H,15,16)(H4,9,10,11,12,13,14)
• InChIKey: VSVWBIAPXAMJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,7-dioxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4,7-dioxo-3H,5H,6H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 2-amino-4,7-dioxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162217308
• PubChem CID: 16653502

CALCULATED PROPERTIES

• Acid pKa: 3.2631197
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.0710397
• LogD (pH = 7.4): -5.4319987
• Log P: -3.1120636
• Molar Refractivity: 59.349 cm^3
• Polarizability: 18.862019 Å^3
• Polar Surface Area: 133.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds