(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

• ChemBase编号: 2600
• 分子式: C19H33NO13
• 平均质量: 483.46422
• 单一同位素质量: 483.19519012
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[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](C)[C@@H]([C@@H]([C@H]1O)O)N[C@@H]1C=C(CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
• InChIKey: SNMISNLUIRCRQE-BUJKQPHDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC传统名: (2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
• 别名: 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose

登记号

• PubChem SID: 46508293; 160966049
• PubChem CID: 46936518

理论计算性质

JChem

• Acid pKa: 11.260043
• 质子受体: 14
• 质子供体: 11
• LogD (pH = 5.5): -7.379554
• LogD (pH = 7.4): -5.9984636
• Log P: -5.8437233
• 摩尔折射率: 105.1891 cm^3
• 极化性: 43.584908 Å^3
• 极化表面积: 242.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.71
• LOG S: -0.48
• 溶解度: 1.59e+02 g/l

详细说明

DrugBank - DB02889

Drug information: experimental