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

• ChemBase ID: 12729
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: C(=O)(CSc1nc(c(c(=O)[nH]1)C(C)C)O)O
• Canonical SMILES: CC(c1c(O)nc([nH]c1=O)SCC(=O)O)C
• InChI: InChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)
• InChIKey: LMAAQXIRMQYYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02047017
• PubChem SID: 160976036
• PubChem CID: 741867

CALCULATED PROPERTIES

• Acid pKa: 3.8857427
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32814923
• LogD (pH = 7.4): -2.1366193
• Log P: 1.294606
• Molar Refractivity: 68.2864 cm^3
• Polarizability: 22.641886 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false