N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-3,4,5-trimethoxybenzamide

• ChemBase编号: 203122
• 分子式: C19H23N3O9
• 平均质量: 437.40062
• 单一同位素质量: 437.14342933
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)c(=O)nc(cc1)NC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H23N3O9/c1-28-10-6-9(7-11(29-2)16(10)30-3)17(26)20-13-4-5-22(19(27)21-13)18-15(25)14(24)12(8-23)31-18/h4-7,12,14-15,18,23-25H,8H2,1-3H3,(H,20,21,26,27)/t12-,14-,15-,18-/m1/s1
• InChIKey: TVKSGGGVKVRUJI-SCFUHWHPSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-3,4,5-trimethoxybenzamide

登记号

• PubChem SID: 164259032
• PubChem CID: 16400546

理论计算性质

• Acid pKa: 12.116035
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -1.4849151
• LogD (pH = 7.4): -1.4849228
• Log P: -1.484915
• 摩尔折射率: 104.0487 cm^3
• 极化性: 40.368954 Å^3
• 极化表面积: 159.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds