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

• ChemBase编号: 1409
• 分子式: C18H31FO15
• 平均质量: 506.4281432
• 单一同位素质量: 506.16469851
• SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](F)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)F)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
• InChIKey: BZNXZJAUEMJQJB-KLPSKQSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6R)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6R)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 商标名: FCT
• 别名: Deoxy-2-Fluoro-B-D-Cellotrioside

登记号

• PubChem SID: 160964869; 46507333
• PubChem CID: 46936178; 46936177

理论计算性质

JChem

• Acid pKa: 10.976004
• 质子受体: 15
• 质子供体: 10
• LogD (pH = 5.5): -5.5831203
• LogD (pH = 7.4): -5.583234
• Log P: -5.583119
• 摩尔折射率: 99.0579 cm^3
• 极化性: 41.961494 Å^3
• 极化表面积: 248.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.18
• LOG S: -0.16
• 溶解度: 3.60e+02 g/l

详细说明

DrugBank - DB01633

Drug information: experimental