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CAS 161796-84-5

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2 End Use APIs
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Chemistry

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Also known as: Esomeprazole potassium, Esomeprazole potassium [usan], F37s7g37o2, Nsc-759647, Esomeprazole potassium (usan), Unii-f37s7g37o2

Molecular Formula

C₁₇H₁₈KN₃O₃S

Molecular Weight

383.5 g/mol

InChI Key

FOFFPEFVSRGLOZ-JIDHJSLPSA-N

FDA UNII

F37S7G37O2

The S-isomer of omeprazole.

1 2D Structure

CAS 161796-84-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide

2.1.2 InChI

InChI=1S/C17H18N3O3S.K/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;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1

2.1.3 InChI Key

FOFFPEFVSRGLOZ-JIDHJSLPSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[K+]

2.1.5 Isomeric SMILES

CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[K+]

2.2 Other Identifiers

2.2.1 UNII

F37S7G37O2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Esomeprazole

2. Esomeprazole Magnesium

3. Esomeprazole Potassium

4. Esomeprazole Sodium

5. Esomeprazole Strontium

6. Esomeprazole Strontium Anhydrous

7. Nexium

8. Strontium, Esomeprazole

2.3.2 Depositor-Supplied Synonyms

1. Esomeprazole Potassium

2. Esomeprazole Potassium [usan]

3. F37s7g37o2

4. Nsc-759647

5. Esomeprazole Potassium (usan)

6. Unii-f37s7g37o2

7. Chembl2105642

8. Dtxsid20167240

9. Esomeprazole Potassium [mart.]

10. Esomeprazole Potassium [who-dd]

11. Nsc 759647

12. D09339

13. Q27277571

14. (-)-5-methoxy-2-((s)-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1h- Benzimidazole Potassium Salt

15. 1h-benzimidazole, 6-methoxy-2-((s)-((4-methoxy-3,5-dimethyl-2- Pyridinyl)methyl)sulfinyl)-, Potassium Salt (1:1)

16. 1h-benzimidazole, 6-methoxy-2-((s)-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-, Potassium Salt (1:1)

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈KN₃O₃S
Molecular Weight	383.5 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	383.07059410 g/mol
Monoisotopic Mass	383.07059410 g/mol
Topological Polar Surface Area	81.5 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Ulcer Agents

Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)

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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