pentapotassium (3S,4S,5R,6R)-2,3,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate

• ChemBase ID: 172296
• Molecular Formular: C6H7K5O21S5
• Molecular Mass: 770.92368
• Monoisotopic Mass: 769.62687064
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: [O-]S(=O)(=O)OC1O[C@@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C6H12O21S5.5K/c7-28(8,9)22-1-2-3(24-29(10,11)12)4(25-30(13,14)15)5(26-31(16,17)18)6(23-2)27-32(19,20)21;;;;;/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21);;;;;/q;5*+1/p-5/t2-,3-,4+,5+,6?;;;;;/m1...../s1
• InChIKey: PWKOEMUICVNKKC-ROGCYDKWSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentapotassium (3S,4S,5R,6R)-2,3,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate
• IUPAC Traditional name: pentapotassium (3S,4S,5R,6R)-2,3,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate
• Synonyms: 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-4-O-[2-O-(α-L-fucopyranosyl)-b-D-galactopyranosyl]-D-glucopyranoside, Fuc1-α-2Gal1-b-4[Fuc1-α-3]GlcNAc; Lewis Y Tetrasaccharide; Mannose Pentasulfate, Potassium Salt, Technical Grade

Database IDs

• CAS Number: 82993-43-9; 359436-63-8
• PubChem SID: 164228206
• PubChem CID: 71749784

CALCULATED PROPERTIES

• Acid pKa: -3.319021
• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): -14.539599
• LogD (pH = 7.4): -14.539604
• Log P: -13.419519
• Molar Refractivity: 80.2739 cm^3
• Polarizability: 39.803867 Å^3
• Polar Surface Area: 341.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 184-186°C

Safety Information

• Storage Condition: -20°C Freezer; -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M185000

Used as a reference standard for the drug Sucralfate.