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

• ChemBase编号: 3709
• 分子式: C18H23FN2O14
• 平均质量: 510.3786232
• 单一同位素质量: 510.11333165
• SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@H]2CO)Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)F
• InChI: InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1
• InChIKey: WFVCNOHOODVBQK-XXGQGYBTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside

登记号

• PubChem SID: 160967147; 46506128
• PubChem CID: 46936883

理论计算性质

JChem

• Acid pKa: 12.080442
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -1.5981632
• LogD (pH = 7.4): -1.5981722
• Log P: -1.5981631
• 摩尔折射率: 105.5539 cm^3
• 极化性: 41.74042 Å^3
• 极化表面积: 249.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.82
• LOG S: -1.97
• 溶解度: 5.50e+00 g/l

详细说明

DrugBank - DB04086

Drug information: experimental