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

• ChemBase ID: 132564
• Molecular Formular: C8H15NNaO9S
• Molecular Mass: 324.26077
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -1.9207219
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.177805
• LogD (pH = 7.4): -6.177863
• Log P: -5.564282
• Molar Refractivity: 58.4387 cm^3
• Polarizability: 24.492628 Å^3
• Polar Surface Area: 170.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

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).