(1R,2S,3s,4R,5S,6r)-6-{[(2R,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

• ChemBase编号: 3428
• 分子式: C12H23NO10
• 平均质量: 341.31172
• 单一同位素质量: 341.13219594
• SMILES: N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)N
• InChI: InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9+,10-,11-,12+/m0/s1
• InChIKey: HEPUIGACZYVUCD-JPGQGNGZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3s,4R,5S,6r)-6-{[(2R,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
• IUPAC传统名: (1R,2S,3s,4R,5S,6r)-6-{[(2R,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
• 别名: Glucosaminyl-(Alpha-6)-D-Myo-Inositol

登记号

• PubChem SID: 160966867; 46508584
• PubChem CID: 46936790

理论计算性质

JChem

• Acid pKa: 12.250868
• 质子受体: 11
• 质子供体: 9
• LogD (pH = 5.5): -8.143088
• LogD (pH = 7.4): -6.4582324
• Log P: -5.659727
• 摩尔折射率: 69.8458 cm^3
• 极化性: 29.706928 Å^3
• 极化表面积: 206.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.81
• LOG S: 0.05
• 溶解度: 3.87e+02 g/l

详细说明

DrugBank - DB03779

Drug information: experimental