[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

• ChemBase编号: 1641
• 分子式: C8H15NO9S
• 平均质量: 301.271
• 单一同位素质量: 301.04675207
• SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
• InChIKey: WHCJUIFHMJFEFZ-FMDGEEDCSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
• IUPAC传统名: @acetylgalactosamine-4-sulfate; acetylgalactosamine-4-sulfate
• 别名: Acetylgalactosamine-4-Sulfate; 2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose

登记号

• PubChem SID: 160965098; 46509148; 46508675
• PubChem CID: 440173

理论计算性质

JChem

• Acid pKa: -1.8856218
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -5.5419836
• LogD (pH = 7.4): -5.5420227
• Log P: -4.9755955
• 摩尔折射率: 57.0165 cm^3
• 极化性: 24.398226 Å^3
• 极化表面积: 162.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.04
• LOG S: -0.85
• 溶解度: 4.29e+01 g/l

详细说明

DrugBank - DB04492

Drug information: experimental

DrugBank - DB01872

Drug information: experimental