2-[4-hydroxy-2-(methylsulfanyl)pyrimidin-5-yl]acetic acid

• ChemBase ID: 72023
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: n1c(ncc(c1O)CC(=O)O)SC
• Canonical SMILES: CSc1ncc(c(n1)O)CC(=O)O
• InChI: InChI=1S/C7H8N2O3S/c1-13-7-8-3-4(2-5(10)11)6(12)9-7/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
• InChIKey: NCQKNICRGJMBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-2-(methylsulfanyl)pyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [4-hydroxy-2-(methylsulfanyl)pyrimidin-5-yl]acetic acid
• Synonyms: [4-Hydroxy-2-(methylthio)pyrimidin-5-yl]acetic acid; 2-(4-hydroxy-2-(methylthio)pyrimidin-5-yl)acetic acid

Database IDs

• PubChem SID: 162103862
• PubChem CID: 19781544

CALCULATED PROPERTIES

• Acid pKa: 3.013215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1862572
• LogD (pH = 7.4): -2.1903865
• Log P: 1.1664554
• Molar Refractivity: 49.0292 cm^3
• Polarizability: 18.373549 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT