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

• ChemBase ID: 120762
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1c2c(c(=O)[nH]c1S)c(cc(n2)C(=O)O)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc2c1c(=O)[nH]c(n2)S)C(=O)O)C
• InChI: InChI=1S/C12H13N3O3S/c1-5(2)3-6-4-7(11(17)18)13-9-8(6)10(16)15-12(19)14-9/h4-5H,3H2,1-2H3,(H,17,18)(H2,13,14,15,16,19)
• InChIKey: MBVUDERVMILEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-4-oxo-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 5-(2-methylpropyl)-4-oxo-2-sulfanyl-3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 5-isobutyl-2-mercapto-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162215115
• PubChem CID: 56723738

CALCULATED PROPERTIES

• Acid pKa: 3.4624534
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.78880256
• LogD (pH = 7.4): -1.3338165
• Log P: 2.8701482
• Molar Refractivity: 74.4908 cm^3
• Polarizability: 26.889006 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds