methyl (2S,4S,5R,6R)-4-hydroxy-5-(2-hydroxyacetamido)-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

• ChemBase编号: 175351
• 分子式: C18H24N2O12
• 平均质量: 460.38936
• 单一同位素质量: 460.13292422
• SMILES: [C@@H]1([C@@H]([C@@H](C[C@](O1)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)O)NC(=O)CO)[C@@H]([C@H](O)CO)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@@](C[C@H]([C@H]1NC(=O)CO)O)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)O)O
• InChI: InChI=1S/C18H24N2O12/c1-30-17(27)18(31-10-4-2-9(3-5-10)20(28)29)6-11(23)14(19-13(25)8-22)16(32-18)15(26)12(24)7-21/h2-5,11-12,14-16,21-24,26H,6-8H2,1H3,(H,19,25)/t11-,12+,14+,15+,16+,18+/m0/s1
• InChIKey: UYMDUGWMVDDTFR-GEDSSDLISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R,6R)-4-hydroxy-5-(2-hydroxyacetamido)-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R,6R)-4-hydroxy-5-(2-hydroxyacetamido)-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• 别名: N-(2-Hydroxyacetyl)-2-O-(4-nitrophenyl)-α-neuraminic Acid Methyl Ester; 2-O-(p-Nitrophenyl)-α-D-N-glycolylneuraminic Acid Methyl Ester

登记号

• CAS号: 1000890-53-8
• PubChem SID: 164231261
• PubChem CID: 71751097

理论计算性质

• Acid pKa: 11.8255415
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -1.9611559
• LogD (pH = 7.4): -1.9611703
• Log P: -1.9611557
• 摩尔折射率: 101.8373 cm^3
• 极化性: 40.492565 Å^3
• 极化表面积: 220.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol; Water
• 外观: White Solid
• 熔点: 111-113°C

安全信息

• 保存条件: Refrigerator