sodium N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate

• ChemBase ID: 153363
• Molecular Formular: C6H12NNaO8S
• Molecular Mass: 281.21615
• Monoisotopic Mass: 281.01813163
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)NS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H13NO8S.Na/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14;/h2-11H,1H2,(H,12,13,14);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
• InChIKey: WFTBTPAPJHFBJM-BMZZJELJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
• IUPAC Traditional name: sodium N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
• Synonyms: 2-Deoxy-2-sulfamino-D-galactopyranose sodium salt; 2S-GalN; D-Galactosamine 2-sulfate sodium salt

Database IDs

• CAS Number: 157297-00-2
• MDL Number: MFCD00214292
• PubChem SID: 162247502
• PubChem CID: 71311651

CALCULATED PROPERTIES

• Acid pKa: -1.3044124
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.9832892
• LogD (pH = 7.4): -5.998089
• Log P: -4.897195
• Molar Refractivity: 46.7433 cm^3
• Polarizability: 20.43845 Å^3
• Polar Surface Area: 159.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%; ≥98.0% (TLC)
• Linear Formula: C6H12O8NSNa

DETAILS

Sigma Aldrich - 12662

Application
D-Galactosamine 2-sulfate (GalN-2S) may be used as a model compound in the analysis of sulfated galactosamines derived from proteoglycans.