(2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

• ChemBase编号: 154455
• 分子式: C25H42N2O19
• 平均质量: 674.60298
• 单一同位素质量: 674.23817713
• SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)OC([C@@H]([C@H]3O)NC(=O)C)O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
• InChI: InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25-/m0/s1
• InChIKey: RPSBVJXBTXEJJG-RAMSCCQBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R,6R)-5-acetamido-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• 别名: 6′-Sialyl-N-acetyllactosamine sodium salt

登记号

• MDL号: MFCD03095513
• PubChem SID: 162248594; 24863678
• PubChem CID: 16212424

理论计算性质

• Acid pKa: 2.8927894
• 质子受体: 19
• 质子供体: 13
• LogD (pH = 5.5): -9.952863
• LogD (pH = 7.4): -10.879698
• Log P: -7.393644
• 摩尔折射率: 139.7093 cm^3
• 极化性: 58.127914 Å^3
• 极化表面积: 343.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥80% (TLC); ≥97% (TLC)
• Empirical Formula (Hill Notation): C25H42N2O19 · xNa+