2-hydroxy-5-(3-methylbutyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 120286
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: n1c2c(c(=O)[nH]c1O)c(cc(n2)C(=O)O)CCC(C)C
• Canonical SMILES: CC(CCc1cc(nc2c1c(=O)[nH]c(n2)O)C(=O)O)C
• InChI: InChI=1S/C13H15N3O4/c1-6(2)3-4-7-5-8(12(18)19)14-10-9(7)11(17)16-13(20)15-10/h5-6H,3-4H2,1-2H3,(H,18,19)(H2,14,15,16,17,20)
• InChIKey: ZJHRENRTZGLMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(3-methylbutyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-(3-methylbutyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 2-hydroxy-5-isopentyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162214639
• PubChem CID: 71308009

CALCULATED PROPERTIES

• Acid pKa: 3.4587262
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.74136907
• LogD (pH = 7.4): -1.6011508
• Log P: 2.8012023
• Molar Refractivity: 72.9648 cm^3
• Polarizability: 26.1313 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds