3,4,5,6-tetrahydroxy-2-(sulfoamino)hexanal sodium

• ChemBase ID: 155190
• Molecular Formular: C6H13NNaO8S
• Molecular Mass: 282.22409
• Monoisotopic Mass: 282.02595666
• SMILES: C(C(C(C(C(C=O)NS(=O)(=O)O)O)O)O)O.[Na]
• Canonical SMILES: O=CC(C(C(C(CO)O)O)O)NS(=O)(=O)O.[Na]
• InChI: InChI=1S/C6H13NO8S.Na/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9;/h1,3-7,9-12H,2H2,(H,13,14,15)
• InChIKey: WIHMWELZJKBECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6-tetrahydroxy-2-(sulfoamino)hexanal sodium
• IUPAC Traditional name: 3,4,5,6-tetrahydroxy-2-(sulfoamino)hexanal sodium
• Synonyms: 2-Deoxy-2-sulfamino-D-glucopyranose; GlcN-2S; D-Glucosamine 2-sulfate sodium salt

Database IDs

• CAS Number: 38899-05-7
• MDL Number: MFCD00057972
• PubChem SID: 24895326; 162249328
• PubChem CID: 16219445

CALCULATED PROPERTIES

• Acid pKa: -1.2917558
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.6189876
• LogD (pH = 7.4): -6.6244493
• Log P: -5.5215826
• Molar Refractivity: 49.2872 cm^3
• Polarizability: 20.807459 Å^3
• Polar Surface Area: 164.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (TLC)
• Linear Formula: C6H12NO8SNa