methyl 2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetate

• ChemBase ID: 54217
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: c1c(nc(nc1O)SCC(=O)OC)O
• Canonical SMILES: COC(=O)CSc1nc(O)cc(n1)O
• InChI: InChI=1S/C7H8N2O4S/c1-13-6(12)3-14-7-8-4(10)2-5(11)9-7/h2H,3H2,1H3,(H2,8,9,10,11)
• InChIKey: NHTKWLXNQXSJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetate
• Synonyms: Methyl (4,6-dihydroxypyrimidin-2-ylsulfanyl)-acetate; Methyl [(4,6-dihydroxypyrimidin-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD00489772
• PubChem SID: 162058980
• PubChem CID: 911871

CALCULATED PROPERTIES

• Acid pKa: 12.503305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2510657
• LogD (pH = 7.4): 1.2510631
• Log P: 1.2510664
• Molar Refractivity: 51.0173 cm^3
• Polarizability: 19.294111 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%