potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate

• ChemBase ID: 175374
• Molecular Formular: C14H17KN2O11S
• Molecular Mass: 460.45488
• Monoisotopic Mass: 460.01901205
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COS(=O)(=O)[O-])Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)O)O.[K+]
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)COS(=O)(=O)[O-])Oc1ccc(cc1)[N+](=O)[O-].[K+]
• InChI: InChI=1S/C14H18N2O11S.K/c1-7(17)15-11-13(19)12(18)10(6-25-28(22,23)24)27-14(11)26-9-4-2-8(3-5-9)16(20)21;/h2-5,10-14,18-19H,6H2,1H3,(H,15,17)(H,22,23,24);/q;+1/p-1/t10-,11-,12-,13-,14-;/m1./s1
• InChIKey: OWFVRPVXAZQCAE-XAWYEFCRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
• IUPAC Traditional name: potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
• Synonyms: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-β-D-glucopyranoside 6-(Hydrogen sulfate), Monopotassium Salt; p-Nitrophenyl 6-Sulfo-2-acetamido-2-deoxy-β-D-glucopyranoside, Potassium Salt

Database IDs

• CAS Number: 210418-06-7
• PubChem SID: 164231284
• PubChem CID: 71751102

CALCULATED PROPERTIES

• Acid pKa: -2.1733406
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -3.2678502
• LogD (pH = 7.4): -3.267888
• Log P: -2.9130366
• Molar Refractivity: 87.4794 cm^3
• Polarizability: 35.75358 Å^3
• Polar Surface Area: 200.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Powder
• Melting Point: 224-225° dec.

Safety Information

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