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    Acitrel

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    2D Structure
    Also known as: 774595-73-2, Acitrel, Rapinex, Sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole, Omeprazole/sodium bicarbonate, Omeprazole / sodium bicarbonate
    Molecular Formula
    C18H20N3NaO6S
    Molecular Weight
    429.4  g/mol
    InChI Key
    UUYQXLQNUVEFGD-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
    2.1.2 InChI
    InChI=1S/C17H19N3O3S.CH2O3.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;2-1(3)4;/h5-8H,9H2,1-4H3,(H,19,20);(H2,2,3,4);/q;;+1/p-1
    2.1.3 InChI Key
    UUYQXLQNUVEFGD-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.C(=O)(O)[O-].[Na+]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Acitrel

    2. Omeprazole, Sodium Bicarbonate Drug Combination

    3. Rapinex

    4. San 05

    5. Zegerid

    2.2.2 Depositor-Supplied Synonyms

    1. 774595-73-2

    2. Acitrel

    3. Rapinex

    4. Sodium;hydrogen Carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole

    5. Omeprazole/sodium Bicarbonate

    6. Omeprazole / Sodium Bicarbonate

    7. Omeprazole Mixture With Sodium Bicarbonate

    8. Omeprazole, Sodium Bicarbonate Drug Combination

    9. Schembl2523926

    10. Dtxsid10998661

    11. Sodium Hydrogen Carbonate--6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1h-benzimidazole (1/1/1)

    2.3 Create Date
    2008-07-11
    3 Chemical and Physical Properties
    Molecular Weight 429.4 g/mol
    Molecular Formula C18H20N3NaO6S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass429.09705082 g/mol
    Monoisotopic Mass429.09705082 g/mol
    Topological Polar Surface Area157 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity487
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Proton Pump Inhibitors

    Compounds that inhibit H(+)-K(+)-EXCHANGING ATPASE. They are used as ANTI-ULCER AGENTS and sometimes in place of HISTAMINE H2 ANTAGONISTS for GASTROESOPHAGEAL REFLUX. (See all compounds classified as Proton Pump Inhibitors.)