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

• ChemBase编号: 175315
• 分子式: C17H21N2NaO11
• 平均质量: 452.34521
• 单一同位素质量: 452.10430378
• SMILES: c1c(ccc(c1)O[C@@]1(C[C@H](C([C@@H](O1)[C@H](O)[C@@H](CO)O)NC(=O)C)O)C(=O)[O-])[N+](=O)[O-].[Na+]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@@](C[C@H](C1NC(=O)C)O)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)[O-])O)O.[Na+]
• InChI: InChI=1S/C17H22N2O11.Na/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28;/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26);/q;+1/p-1/t11-,12+,13?,14+,15+,17+;/m0./s1
• InChIKey: UVBQAEXLKFXKPM-PYEZJKNYSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• IUPAC传统名: sodium (2S,4S,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• 别名: Neu5Ac2-α-PNP; 2-O-(p-Nitrophenyl)-α-D-N-acetylneuraminic Acid, Sodium Salt, X Hydrate

登记号

• CAS号: 123549-14-4
• PubChem SID: 164231225
• PubChem CID: 71751086

理论计算性质

• Acid pKa: 2.5107596
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -4.169875
• LogD (pH = 7.4): -4.800735
• Log P: -1.2898017
• 摩尔折射率: 106.2031 cm^3
• 极化性: 37.63368 Å^3
• 极化表面积: 214.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Yellow Solid
• 熔点: 148-153°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere