5-methoxy-1-({5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}magnesio)-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole hydrate

• ChemBase ID: 154001
• Molecular Formular: C34H38MgN6O7S2
• Molecular Mass: 731.13652
• Monoisotopic Mass: 730.20938129
• SMILES: Cc1cnc(c(c1OC)C)C[S@](=O)c1nc2cc(ccc2n1[Mg]n1c2ccc(cc2nc1[S@@](=O)Cc1c(c(c(cn1)C)OC)C)OC)OC.O
• Canonical SMILES: COc1ccc2c(c1)nc(n2[Mg]n1c(nc2c1ccc(c2)OC)[S@@](=O)Cc1ncc(c(c1C)OC)C)[S@@](=O)Cc1ncc(c(c1C)OC)C.O
• InChI: InChI=1S/2C17H18N3O3S.Mg.H2O/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;;1H2/q2*-1;+2;/t2*24-;;/m00../s1
• InChIKey: LGRFYKXKCZKDLS-DIYDTZFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-({5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}magnesio)-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole hydrate
• IUPAC Traditional name: 5-methoxy-1-({5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-yl}magnesio)-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazole hydrate
• Synonyms: Esomeprazole magnesium hydrate; Nexium; Omeprazole; (S)-Omeprazole magnesium hydrate; (T-4)-Bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-κO]-1H-benzimidazolato-κN3]-Magnesium hydrate; Nexium hydrate; Esomeprazole 镁盐 二水合物; (T-4)-Bis[5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazolato]magnesium 二水合物

Database IDs

• CAS Number: 668985-31-7
• PubChem SID: 162248140
• PubChem CID: 71311774

CALCULATED PROPERTIES

• Acid pKa: 16.939777
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.9232566
• LogD (pH = 7.4): 3.0960195
• Log P: 3.0984
• Molar Refractivity: 188.546 cm^3
• Polarizability: 76.07159 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C34H36MgN6O6S2 · xH2O

DETAILS

Sigma Aldrich - E7906

Biochem/physiol Actions
Esomeprazole magnesium dihydrate is a leading proton pump inhibitor.