[2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-4-yl]oxidanesulfonic acid sodium

• ChemBase ID: 130987
• Molecular Formular: C6H13NNaO11S2
• Molecular Mass: 362.28729
• Monoisotopic Mass: 361.98277152
• SMILES: C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O)O.[Na]
• Canonical SMILES: OCC1OC(O)C(C(C1O)OS(=O)(=O)O)NS(=O)(=O)O.[Na]
• InChI: InChI=1S/C6H13NO11S2.Na/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13;/h2-10H,1H2,(H,11,12,13)(H,14,15,16)
• InChIKey: AMHIGRAORZPDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-4-yl]oxidanesulfonic acid sodium
• IUPAC Traditional name: [2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-4-yl]oxidanesulfonic acid sodium
• Synonyms: 2-Deoxy-2-sulfamino-D-glucopyranose 3-sulfate; D-Glucosamine 2,3-disulfate disodium salt

Database IDs

• CAS Number: 112898-34-7
• MDL Number: MFCD00057993
• PubChem SID: 162225265
• PubChem CID: 71308371

CALCULATED PROPERTIES

• Acid pKa: -2.2863119
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -8.304912
• LogD (pH = 7.4): -8.334714
• Log P: -7.027789
• Molar Refractivity: 57.8568 cm^3
• Polarizability: 25.7499 Å^3
• Polar Surface Area: 199.92 Å^2
• Rotatable Bonds: 4
• 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