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Clopidogrel-β-D-glucuronide

CAT: 0013-GTR19258442-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258442-02Size:50 mg
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Description
Clopidogrel-β-D-glucuronide is a metabolite of Clopidogrel. It directly interacts with the CYP2C8 enzyme and strongly inhibits the hepatic enzyme CYP2C8.
CAS Number
1314116-53-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
[C@H] (C (O[C@@H]1O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]1O) =O) (N2CC3=C (CC2) SC=C3) C4=C (Cl) C=CC=C4
Molecular Formula
C21H22ClNO8S
Molecular Weight
483.919
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Clopidogrel Acyl-beta-D-glucuronide
CAS Number1314116-53-4
PubChem CID96359892
IUPAC Name(2S,3S,4S,5R,6S)-6-[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H22ClNO8S
Molecular Weight483.9
XLogP-0.4
Topological Polar Surface Area165
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity701
SMILES
C1CN(CC2=C1SC=C2)[C@@H](C3=CC=CC=C3Cl)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
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
InChIKey
TUBQAJBXTWIXFX-CLCCAKIRSA-N
Chemical Structure
2D Structure
2D structure of Clopidogrel Acyl-beta-D-glucuronide
CAS: 1314116-53-4
CID: 96359892
Formula: C21H22ClNO8S
MW: 483.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.9
XLogP3-0.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass483.0754655
Monoisotopic Mass483.0754655
Topological Polar Surface Area165 Ų
Heavy Atom Count32
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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