3-{[4-hydroxy-6-oxo-5-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}propanoic acid

• ChemBase ID: 11197
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: n1c(c(c(=O)[nH]c1SCCC(=O)O)C(C)C)O
• Canonical SMILES: CC(c1c(O)nc([nH]c1=O)SCCC(=O)O)C
• InChI: InChI=1S/C10H14N2O4S/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16)
• InChIKey: SMKGDVZLKAQNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-hydroxy-6-oxo-5-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-[(4-hydroxy-5-isopropyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-(4-Hydroxy-5-isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid

Database IDs

• CAS Number: 337499-88-4
• MDL Number: MFCD02047019
• PubChem SID: 160974504
• PubChem CID: 652951

CALCULATED PROPERTIES

• Acid pKa: 3.7289097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.034566198
• LogD (pH = 7.4): -1.7403382
• Log P: 1.7391746
• Molar Refractivity: 72.8874 cm^3
• Polarizability: 24.459991 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false