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Clopidogrel Metabolite II

CAT: 1596-AR-C03274-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C03274-01Size:10 Units
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CAS Number
1287430-40-3
Synonyms
2- (1- (1- (2-chlorophenyl) -2-methoxy-2-oxoethyl) -4- ((2- (3-methoxyphenyl) -2-oxoethyl) thio) piperidin-3-ylidene) acetic acid
Molecular Formula
C25H26ClNO6S
Molecular Weight
504.01
API Name
Clopidogrel

Chemical Information

trans-Clopidogrel-MP Derivative
CAS Number1287430-40-3
PubChem CID71314952
IUPAC Name(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid
Molecular FormulaC25H26ClNO6S
Molecular Weight504.0
XLogP1.7
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity762
SMILES
COC1=CC=CC(=C1)C(=O)CSC\2CCN(C/C2=C\C(=O)O)C(C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C25H26ClNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)/b17-13+
InChIKey
FNCOEMFSIDGTAR-GHRIWEEISA-N
Chemical Structure
2D Structure
2D structure of trans-Clopidogrel-MP Derivative
CAS: 1287430-40-3
CID: 71314952
Formula: C25H26ClNO6S
MW: 504.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.0
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass503.1169364
Monoisotopic Mass503.1169364
Topological Polar Surface Area118 Ų
Heavy Atom Count34
Formal Charge0
Complexity762
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-C160769-01Clopidogrel Metabolite II
RM-C162838-01Clopidogrel Metabolite II-13CD3
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CS-EO-02279Clopidogrel thiol metabolite H4
CS-O-56165Clopidogrel Thiol Metabolite H4 Isomer
RM-C160792-01Trans-Clopidogrel Thiol Metabolite-D3
RM-C160735-01Trans-Clopidogrel Thiol Metabolite (Mixture Of Diastereomers)
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