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编号: 177065
• 分子式: C14H20N2O7S
• 平均质量: 360.3828
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-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)- β-D-Glucopyranuronic Acid Methyl Ester; Propylthiouracil N-β-D-Glucuronide Methyl Ester

登记号

• PubChem SID: 164232975
• PubChem CID: 29986699

理论计算性质

• Acid pKa: 7.9932036
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.52175206
• LogD (pH = 7.4): -0.61781
• Log P: -0.52037513
• 摩尔折射率: 86.0996 cm^3
• 极化性: 34.099976 Å^3
• 极化表面积: 128.56 Å^2
• 可自由旋转的化学键: 5
• 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