2-(4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase ID: 118687
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1(c(=O)[nH]c(nc1C)S)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)S
• InChI: InChI=1S/C7H8N2O3S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
• InChIKey: HSXWQMNKBWSOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (4-methyl-6-oxo-2-sulfanyl-1H-pyrimidin-5-yl)acetic acid
• Synonyms: (2-mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD03816606
• PubChem SID: 162102952
• PubChem CID: 686779

CALCULATED PROPERTIES

• Acid pKa: 3.913013
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.421294
• LogD (pH = 7.4): -3.6845036
• Log P: 0.19977757
• Molar Refractivity: 49.0606 cm^3
• Polarizability: 18.311333 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.137

Product Information

• Purity: 95+%