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

• ChemBase编号: 3774
• 分子式: C12H21FO10
• 平均质量: 344.2875432
• 单一同位素质量: 344.11187509
• SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@H]2CO)[C@H](F)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1F)O)O)O)O
• InChI: InChI=1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4+,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
• InChIKey: KWMZPXRIEZDXAQ-DHRRBEGDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160967211; 46504654
• PubChem CID: 46936904

理论计算性质

JChem

• Acid pKa: 11.280013
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -3.8122838
• LogD (pH = 7.4): -3.8123403
• Log P: -3.812283
• 摩尔折射率: 66.6446 cm^3
• 极化性: 28.150331 Å^3
• 极化表面积: 169.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.09
• LOG S: -0.07
• 溶解度: 2.90e+02 g/l

详细说明

DrugBank - DB04155

Drug information: experimental