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

• ChemBase ID: 306969
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C7H8N2O3S/c1-4-2-5(10)9-7(8-4)13-3-6(11)12/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: LVGJFVUANDOIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 98276-91-6
• MDL Number: MFCD00725639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.464089
• LogD (pH = 7.4): -3.0441294
• Log P: 0.23355882
• Molar Refractivity: 49.3203 cm^3
• Polarizability: 18.31673 Å^3
• Polar Surface Area: 78.76 Å^2