magnesium(2+) ion bis(5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide)

• ChemBase ID: 72795
• Molecular Formular: C34H36MgN6O6S2
• Molecular Mass: 713.12124
• Monoisotopic Mass: 712.1988166
• SMILES: c1(c(c(c(nc1)CS(=O)c1nc2c([n-]1)ccc(c2)OC)C)OC)C.c1(ncc(c(c1C)OC)C)CS(=O)c1nc2c([n-]1)ccc(c2)OC.[Mg+2]
• Canonical SMILES: COc1ccc2c(c1)nc([n-]2)S(=O)Cc1ncc(c(c1C)OC)C.COc1ccc2c(c1)nc([n-]2)S(=O)Cc1ncc(c(c1C)OC)C.[Mg+2]
• InChI: InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2
• InChIKey: KWORUUGOSLYAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide)
• IUPAC Traditional name: magnesium(2+) bis(5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide)
• Synonyms: Nexium; Esomeprazole magnesium

Database IDs

• CAS Number: 161973-10-0
• PubChem SID: 162037716
• PubChem CID: 130564

CALCULATED PROPERTIES

• Acid pKa: 9.677577
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.361734
• LogD (pH = 7.4): 2.4305165
• Log P: 2.433509
• Molar Refractivity: 94.273 cm^3
• Polarizability: 37.099087 Å^3
• Polar Surface Area: 74.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Magnesium Salt

DETAILS

Selleck Chemicals - S1743

Research Area: Metabolic Disease
Biological Activity:
Esomeprazole magnesium(Nexium) is a proton pump inhibitor which reduces gastric acid secretion through inhibition of H+/K+-ATPase in gastric parietal cells. By inhibiting the functioning of this enzyme, the drug prevents formation of gastric acid. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Esomeprazole