2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]butanoic acid

• ChemBase ID: 311805
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: n1c([nH]c(cc1=O)C)SC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Sc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C9H12N2O3S/c1-3-6(8(13)14)15-9-10-5(2)4-7(12)11-9/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: AQZIIFZIPSTRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]butanoic acid
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-3H-pyrimidin-2-yl)sulfanyl]butanoic acid
• Synonyms: 2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)thio]butanoic acid

Database IDs

• CAS Number: 433253-10-2
• MDL Number: MFCD06441871

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55968136
• LogD (pH = 7.4): -2.2219536
• Log P: 0.98384213
• Molar Refractivity: 58.1382 cm^3
• Polarizability: 21.960453 Å^3
• Polar Surface Area: 78.76 Å^2