sodium (2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl sulfate

• ChemBase ID: 174479
• Molecular Formular: C18H20NNaO11S
• Molecular Mass: 481.40627
• Monoisotopic Mass: 481.06547575
• SMILES: O1[C@H]([C@H]([C@H]([C@H]([C@@H]1CO)OS(=O)(=O)[O-])O)NC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C.[Na+]
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@H]1OS(=O)(=O)[O-])O)NC(=O)C.[Na+]
• InChI: InChI=1S/C18H21NO11S.Na/c1-8-5-14(22)28-12-6-10(3-4-11(8)12)27-18-15(19-9(2)21)16(23)17(13(7-20)29-18)30-31(24,25)26;/h3-6,13,15-18,20,23H,7H2,1-2H3,(H,19,21)(H,24,25,26);/q;+1/p-1/t13-,15-,16-,17+,18-;/m1./s1
• InChIKey: RGJHTOQXHRYTRI-KORALEPNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl sulfate
• IUPAC Traditional name: sodium (2R,3R,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl sulfate
• Synonyms: 4-Methylumbelliferyl 2-Acetamido-2-deoxy-β-D-galactopyranoside, 4-Sulfate Sodium Salt

Database IDs

• PubChem SID: 164230389
• PubChem CID: 71750666

CALCULATED PROPERTIES

• Acid pKa: -2.0014443
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.0983243
• LogD (pH = 7.4): -3.0983443
• Log P: -2.6232498
• Molar Refractivity: 99.9273 cm^3
• Polarizability: 40.945175 Å^3
• Polar Surface Area: 180.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >195°C (dec.)

Safety Information

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