(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 3620
• 分子式: C24H35NO17S
• 平均质量: 641.5962
• 单一同位素质量: 641.16256967
• SMILES: OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](CO)O[C@H](Oc4ccc(cc4)[N+](=O)[O-])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,24+/m1/s1
• InChIKey: VWNONHZCCMYIGR-PQRLTTHHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 4'-Nitrophenyl-3i-Thiolaminaritrioside

登记号

• PubChem SID: 160967058; 46508947
• PubChem CID: 46936857

理论计算性质

JChem

• Acid pKa: 11.967137
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): -3.8889441
• LogD (pH = 7.4): -3.8889556
• Log P: -3.888944
• 摩尔折射率: 138.6854 cm^3
• 极化性: 56.56125 Å^3
• 极化表面积: 294.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.71
• LOG S: -1.12
• 溶解度: 4.83e+01 g/l

详细说明

DrugBank - DB03990

Drug information: experimental