methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-oxo-6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxane-2-carboxylate

• ChemBase ID: 177065
• Molecular Formular: C14H20N2O7S
• Molecular Mass: 360.3828
• Monoisotopic Mass: 360.09912199
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)n1c(=S)[nH]c(=O)cc1CCC)O)O)O
• Canonical SMILES: CCCc1cc(=O)[nH]c(=S)n1[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H20N2O7S/c1-3-4-6-5-7(17)15-14(24)16(6)12-10(20)8(18)9(19)11(23-12)13(21)22-2/h5,8-12,18-20H,3-4H2,1-2H3,(H,15,17,24)/t8-,9-,10+,11-,12+/m0/s1
• InChIKey: MPPRVQRSSRVWGG-HHHUOAJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-oxo-6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-oxo-6-propyl-2-sulfanylidene-3H-pyrimidin-1-yl)oxane-2-carboxylate
• Synonyms: 1-Deoxy-1-(3,4-dihydro-4-oxo-6-propyl-2-thioxo-1(2H)-pyrimidinyl)- β-D-Glucopyranuronic Acid Methyl Ester; Propylthiouracil N-β-D-Glucuronide Methyl Ester

Database IDs

• PubChem SID: 164232975
• PubChem CID: 29986699

CALCULATED PROPERTIES

• Acid pKa: 7.9932036
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.52175206
• LogD (pH = 7.4): -0.61781
• Log P: -0.52037513
• Molar Refractivity: 86.0996 cm^3
• Polarizability: 34.099976 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator