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

• ChemBase编号: 177067
• 分子式: C20H26N2O10S
• 平均质量: 486.49284
• 单一同位素质量: 486.13081604
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)n1c(=S)[nH]c(=O)cc1CCC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCc1cc(=O)[nH]c(=S)n1[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H26N2O10S/c1-6-7-12-8-13(26)21-20(33)22(12)18-16(31-11(4)25)14(29-9(2)23)15(30-10(3)24)17(32-18)19(27)28-5/h8,14-18H,6-7H2,1-5H3,(H,21,26,33)/t14-,15-,16+,17-,18+/m0/s1
• InChIKey: GDVMCHRMASTWFS-IECFSIQFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(4-oxo-6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(4-oxo-6-propyl-2-sulfanylidene-3H-pyrimidin-1-yl)oxane-2-carboxylate
• 别名: 1-Deoxy-1-(3,4-dihydro-4-oxo-6-propyl-2-thioxo-1(2H)-pyrimidinyl)-2’,3’,4’-tri-O-acetyl-β-D-Glucopyranuronic Acid Methyl Ester; Propylthiouracil 2,3,4-Tri-O-acetyl-N-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164232977
• PubChem CID: 29986711

理论计算性质

• Acid pKa: 7.993179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8016241
• LogD (pH = 7.4): 0.7055621
• Log P: 0.8030011
• 摩尔折射率: 113.5541 cm^3
• 极化性: 45.67074 Å^3
• 极化表面积: 146.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator