Esomeprazole(1-)
PubChem CID
57805591
Structure
Molecular Formula
Synonyms
- esomeprazole(1-)
- CHEBI:77264
- Q27146848
- 5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide
Molecular Weight
344.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2012-08-19
- Modify:2024-12-07
Description
Esomeprazole(1-) is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.
Chemical Structure Depiction
COD records with this CID as component
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C17H18N3O3S/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/t24-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
MZXXONIZWOBROX-DEOSSOPVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C17H18N3O3S-
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
344.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
344.10688762 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
344.10688762 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
81.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
453
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.05.21)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MZXXONIZWOBROX-DEOSSOPVSA-N
- ChEBIEsomeprazole(1-)https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77264
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Wikidataesomeprazole(1-)https://www.wikidata.org/wiki/Q27146848
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 391027445https://pubchem.ncbi.nlm.nih.gov/substance/391027445
CONTENTS