3-(4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)propanoic acid

• ChemBase ID: 252331
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(c(=O)[nH]c(nc1C)S)CCC(=O)O
• Canonical SMILES: Cc1nc(S)[nH]c(=O)c1CCC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
• InChIKey: XXPAJXVOQAZZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-6-oxo-2-sulfanyl-1H-pyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD03303558
• PubChem SID: 164308241
• PubChem CID: 687902

CALCULATED PROPERTIES

• Acid pKa: 4.0904293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8034717
• LogD (pH = 7.4): -3.112567
• Log P: 0.64434624
• Molar Refractivity: 53.6616 cm^3
• Polarizability: 20.130829 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.375

Product Information

• Purity: 95%