sodium [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl sulfate

• ChemBase编号: 153911
• 分子式: C8H14NNaO9S
• 平均质量: 323.25283
• 单一同位素质量: 323.02869631
• SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O)O.[Na+]
• Canonical SMILES: CC(=O)N[C@H]1C(O)O[C@@H]([C@H]([C@@H]1O)O)COS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4-,5-,6-,7-,8?;/m1./s1
• InChIKey: CBUJZKTVEFVBBG-FROKLYQUSA-M

名称和登记号

名称

• IUPAC标准名: sodium [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl sulfate
• IUPAC传统名: sodium [(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl sulfate
• 别名: N-Acetyl-D-glucosamin-6-sulfat 钠盐; GlcNAc-6S; N-Acetyl-D-glucosamine 6-sulfate sodium salt; 2-(Acetylamino)-2-deoxy-D-glucose 6-(Hydrogen Sulfate) Monosodium Salt; N-Acetyl-D-glucosamine 6-Sulfate Sodium Salt

登记号

• CAS号: 108321-79-5
• MDL号: MFCD00063415
• PubChem SID: 24891265; 162248050
• PubChem CID: 23678853

理论计算性质

• Acid pKa: -2.0116754
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -5.5419846
• LogD (pH = 7.4): -5.5420237
• Log P: -5.0744963
• 摩尔折射率: 55.8948 cm^3
• 极化性: 24.279158 Å^3
• 极化表面积: 165.45 Å^2
• 可自由旋转的化学键: 4
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPAE); ≥98.0% (TLC)
• 简要说明: Mixed anomers
• 线性分子式: C8H14NO9SNa

详细说明

Sigma Aldrich - A7661

Application
N-Acetyl-D-glucosamine 6-sulfate (GlcNAc-6S) is used as a substrate and inhibitor to identify, differentiate and characterize various sulfatase(s), especially N-acetylglucosamine-6-sulphatase(s).

Sigma Aldrich - 44001

Application
N-Acetyl-D-glucosamine 6-sulfate (GlcNAc-6S) is used as a substrate and inhibitor to identify, differentiate and characterize various sulfatase(s), especially N-acetylglucosamine-6-sulphatase(s).

Toronto Research Chemicals - A178210

N-Acetylglucosamine-6-sulfate-specific β1,4-galactosyltransferase.

参考文献

• Shaw, J., et al.: Biotechnol. Bioeng., 29, 648 (1987)
• Skelton, T., et al.: J. Biol. Chem., 266, 17142 (1987)
• Ong, G., et al.: Bioorg. Med. Chem. Lett., 2, 161 (1987)