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

• ChemBase编号: 153881
• 分子式: C6H13NO8S
• 平均质量: 259.23432
• 单一同位素质量: 259.03618738
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)OS(=O)(=O)O)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)N
• InChI: InChI=1S/C6H13NO8S/c7-3-5(15-16(11,12)13)4(9)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
• InChIKey: UZUBNIPDAIVWIE-IVMDWMLBSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• IUPAC传统名: [(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• 别名: GlcN-3S; D-Glucosamine 3-sulfate

登记号

• CAS号: 76330-20-6
• MDL号: MFCD01862217
• PubChem SID: 162248020
• PubChem CID: 46185935

理论计算性质

• Acid pKa: -1.915121
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.995626
• LogD (pH = 7.4): -4.10883
• Log P: -3.9939618
• 摩尔折射率: 47.5727 cm^3
• 极化性: 20.95636 Å^3
• 极化表面积: 159.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C6H13NO8S

详细说明

Sigma Aldrich - 11631

Application
D-Glucosamine 3-sulfate (GlcN-3S) may be used as a reference in analytical analysis of the components of heparin sulfate.