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

• ChemBase编号: 156552
• 分子式: C24H41NNaO19
• 平均质量: 670.56741
• 单一同位素质量: 670.21704738
• SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1C(C(CCO)O)O)(C(=O)O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]1[C@H](OC([C@H]([C@H]1O)O)O)CO)CO)O)O.[Na]
• Canonical SMILES: OCCC(C([C@@H]1O[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)OC([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O.[Na]
• InChI: InChI=1S/C24H41NO19.Na/c1-7(29)25-12-9(31)4-24(23(38)39,43-19(12)13(32)8(30)2-3-26)44-20-14(33)10(5-27)41-22(17(20)36)42-18-11(6-28)40-21(37)16(35)15(18)34;/h8-22,26-28,30-37H,2-6H2,1H3,(H,25,29)(H,38,39);/t8?,9-,10+,11+,12+,13?,14-,15+,16-,17+,18+,19+,20-,21?,22-,24-;/m0./s1
• InChIKey: LKMAIIKNJNBTHU-CVBYHXSXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-(1,2,4-trihydroxybutyl)oxane-2-carboxylic acid sodium
• IUPAC传统名: (2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-(1,2,4-trihydroxybutyl)oxane-2-carboxylic acid sodium
• 别名: NANA-Lactose; Sialyl-D-lactose; N-Acetylneuraminosyl-D-lactose

登记号

• CAS号: 35890-38-1
• MDL号: MFCD00168068
• Beilstein号: 75357
• PubChem SID: 162250689
• PubChem CID: 16218966

理论计算性质

• Acid pKa: 2.8800457
• 质子受体: 19
• 质子供体: 13
• LogD (pH = 5.5): -9.616201
• LogD (pH = 7.4): -10.532926
• Log P: -7.045649
• 摩尔折射率: 133.4734 cm^3
• 极化性: 55.68186 Å^3
• 极化表面积: 335.08 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C23H39NO19