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

• ChemBase ID: 168189
• Molecular Formular: C34H42MgN6O9S2
• Molecular Mass: 767.16708
• Monoisotopic Mass: 766.23051065
• SMILES: c1cc(cc2c1[n-]c(n2)[S@](=O)Cc1c(c(c(cn1)C)OC)C)OC.[Mg+2].c1cc(cc2c1[n-]c(n2)[S@](=O)Cc1c(c(c(cn1)C)OC)C)OC.O.O.O
• 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.O.O.O.[Mg+2]
• InChI: InChI=1S/2C17H18N3O3S.Mg.3H2O/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;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m11..../s1
• InChIKey: VEVZQDGATGBLIC-OWYJLTIPSA-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) trihydrate
• IUPAC Traditional name: magnesium(2+) ion bis(5-methoxy-2-[(R)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide) trihydrate
• Synonyms: (T-4)-Bis[5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazolato]magnesium; Nexium; Esomeprazole Magnesium

Database IDs

• CAS Number: 217087-09-7
• PubChem SID: 162262321
• PubChem CID: 71316429

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

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 171-174°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - E668300

S-Form of Omeprazole. Gastric proton-pump inhibitor.

REFERENCES

• Stenhoff, H., et al.: J. Chromatogr., 734, 191 (1999)
• Johnson, D.A., et al.: Expert Opin. Pharmacother., 4, 253 (1999)