U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H22ClNO8S
Molecular Weight 483.9211
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CLOPIDOGREL ACYL-.BETA.-D-GLUCURONIDE

SMILES

c1ccc(c(c1)[C@@]([H])(C(=O)O[C@@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O2)O)O)O)N3CCc4c(ccs4)C3)Cl

InChI

InChIKey=TUBQAJBXTWIXFX-CLCCAKIRSA-N
InChI=1S/C21H22ClNO8S/c22-12-4-2-1-3-11(12)14(23-7-5-13-10(9-23)6-8-32-13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-4,6,8,14-18,21,24-26H,5,7,9H2,(H,27,28)/t14-,15-,16-,17+,18-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H22ClNO8S
Molecular Weight 483.9211
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 02:52:38 UTC 2021
Edited
by admin
on Sat Jun 26 02:52:38 UTC 2021
Record UNII
IM3DU3HN0L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CLOPIDOGREL ACYL-.BETA.-D-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-((.ALPHA.S)-.ALPHA.-(2-CHLOROPHENYL)-6,7-DIHYDROTHIENO(3,2-C)PYRIDINE-5(4H)-ACETATE)
Common Name English
CLOPIDOGREL ACYL GLUCURONIDE
Common Name English
Code System Code Type Description
FDA UNII
IM3DU3HN0L
Created by admin on Sat Jun 26 02:52:38 UTC 2021 , Edited by admin on Sat Jun 26 02:52:38 UTC 2021
PRIMARY
PUBCHEM
96359892
Created by admin on Sat Jun 26 02:52:38 UTC 2021 , Edited by admin on Sat Jun 26 02:52:38 UTC 2021
PRIMARY
CAS
1314116-53-4
Created by admin on Sat Jun 26 02:52:38 UTC 2021 , Edited by admin on Sat Jun 26 02:52:38 UTC 2021
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> INHIBITOR
CYP2C8 is strongly inhibited by the clopidogrel metabolite acyl???D?glucuronide.
Related Record Type Details
PARENT -> METABOLITE