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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H17N3O3S
Molecular Weight 331.389
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-O-DESMETHYLESOMEPRAZOLE

SMILES

COC1=C(C)C=NC(C[S@+]([O-])C2=NC3=C(N2)C=CC(O)=C3)=C1C

InChI

InChIKey=TWXDTVZNDQKCOS-QHCPKHFHSA-N
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)/t23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C16H17N3O3S
Molecular Weight 331.389
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 05:12:49 UTC 2023
Edited
by admin
on Sat Dec 16 05:12:49 UTC 2023
Record UNII
70LM138BBC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-O-DESMETHYLESOMEPRAZOLE
Common Name English
5-HYDROXYESOMEPRAZOLE
Common Name English
1H-BENZIMIDAZOL-5-OL, 2-((S)-((4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL)SULFINYL)-
Systematic Name English
1H-BENZIMIDAZOL-6-OL, 2-((S)-((4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL)SULFINYL)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID10189416
Created by admin on Sat Dec 16 05:12:49 UTC 2023 , Edited by admin on Sat Dec 16 05:12:49 UTC 2023
PRIMARY
FDA UNII
70LM138BBC
Created by admin on Sat Dec 16 05:12:49 UTC 2023 , Edited by admin on Sat Dec 16 05:12:49 UTC 2023
PRIMARY
CAS
358675-51-1
Created by admin on Sat Dec 16 05:12:49 UTC 2023 , Edited by admin on Sat Dec 16 05:12:49 UTC 2023
PRIMARY
PUBCHEM
29918914
Created by admin on Sat Dec 16 05:12:49 UTC 2023 , Edited by admin on Sat Dec 16 05:12:49 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
Metabolism of esomeprazole occurs via the hepatic CYP isoforms CYP2C19 and CYP3A4, which produce the 2 main pharmacologically inactive hydroxy and sulphone metabolites, respectively
MAJOR
PARENT -> METABOLITE INACTIVE