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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

Acitrel

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 Formula	C₁₈H₂₀N₃NaO₆S
Molecular Weight	429.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	429.09705082 g/mol
Monoisotopic Mass	429.09705082 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	487
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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.)

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