2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 311838
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: n1c(nc(cc1O)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(O)cc(n1)O
• InChI: InChI=1S/C6H6N2O4S/c9-3-1-4(10)8-6(7-3)13-2-5(11)12/h1H,2H2,(H,11,12)(H2,7,8,9,10)
• InChIKey: YTJOPYHZSBFXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4,6-dihydroxypyrimidin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 381678-33-7
• MDL Number: MFCD02933778

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7462689
• LogD (pH = 7.4): -2.4041796
• Log P: 1.1051724
• Molar Refractivity: 46.2482 cm^3
• Polarizability: 17.255114 Å^3
• Polar Surface Area: 103.54 Å^2