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

• ChemBase ID: 14222
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1(c(=O)[nH]c(nc1O)SCC(=O)O)CCC
• Canonical SMILES: CCCc1c(O)nc([nH]c1=O)SCC(=O)O
• InChI: InChI=1S/C9H12N2O4S/c1-2-3-5-7(14)10-9(11-8(5)15)16-4-6(12)13/h2-4H2,1H3,(H,12,13)(H2,10,11,14,15)
• InChIKey: KBUQJVWITUTFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02212617
• PubChem SID: 160977529
• PubChem CID: 741869

CALCULATED PROPERTIES

• Acid pKa: 3.674013
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3717575
• LogD (pH = 7.4): -1.8637775
• Log P: 1.4521555
• Molar Refractivity: 68.3388 cm^3
• Polarizability: 22.641884 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