Molecule ID: 9568613

IUPAC Name: magnesium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide

Description: The molecule is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains an esomeprazole(1-).

SMILES: COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1.COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1.[Mg+2]

SELFIES: [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][N-1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1].[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][N-1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1].[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/t2*24-;/m00./s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: nan