[(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy]sulfonic acid sodium

• ChemBase编号: 132564
• 分子式: C8H15NNaO9S
• 平均质量: 324.26077
• 单一同位素质量: 324.03652135
• SMILES: CC(=O)NC(C=O)C(C(C(CO)O)OS(=O)(=O)O)O.[Na]
• Canonical SMILES: O=CC(C(C(C(CO)O)OS(=O)(=O)O)O)NC(=O)C.[Na]
• InChI: InChI=1S/C8H15NO9S.Na/c1-4(12)9-5(2-10)7(14)8(6(13)3-11)18-19(15,16)17;/h2,5-8,11,13-14H,3H2,1H3,(H,9,12)(H,15,16,17)
• InChIKey: BQOPYORBHBTHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy]sulfonic acid sodium
• IUPAC传统名: (5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxysulfonic acid sodium
• 别名: N-Acetyl-D-galactosamine 4-sulfate, sodium salt, mixed anomers

登记号

• CAS号: 157296-97-4
• MDL号: MFCD00214237
• PubChem SID: 24891035; 162226841
• PubChem CID: 16218938

理论计算性质

• Acid pKa: -1.9207219
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -6.177805
• LogD (pH = 7.4): -6.177863
• Log P: -5.564282
• 摩尔折射率: 58.4387 cm^3
• 极化性: 24.492628 Å^3
• 极化表面积: 170.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%

详细说明

Sigma Aldrich - A5926

Application
N-Acetyl-D-galactosamine 4-sulfate (GalNAc-4S) is used as a substrate to identify, differentiate and characterize N-acetylgalactosamine sulfatase(s) and arylsulfatase(s).