(Q27260889)

inferred from SMILES

mass

355.065±0 dalton

1 reference

Clopidogrel thiol metabolite H3 (English)

(ΑS,3E,4R)-3-(carboxymethylene)-α-(2-chlorophenyl)-4-mercapto-1-piperidineacetic acid 1-methyl ester

14 October 2016

stereoisomer of

2 references

inferred from InChIKey

(ΑS,3Z,4R)-3-(carboxymethylene)-α-(2-chlorophenyl)-4-mercapto-1-piperidineacetic acid α-methyl ester

inferred from InChI

2 references

inferred from InChIKey

inferred from InChI

chemical formula

C₁₆H₁₈ClNO₄S

1 reference

Clopidogrel thiol metabolite H3 (English)

14 October 2016

canonical SMILES

COC(=O)C(C1=CC=CC=C1Cl)N2CCC(C(=CC(=O)O)C2)S

1 reference

Clopidogrel thiol metabolite H3 (English)

14 October 2016

isomeric SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)N2CC[C@@H](/C(=C\C(=O)O)/C2)S

1 reference

Clopidogrel thiol metabolite H3 (English)

InChI=1S/C16H18ClNO4S/c1-22-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(23)10(9-18)8-14(19)20/h2-5,8,13,15,23H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13-,15-/m0/s1

14 October 2016

Identifiers

InChI

1 reference

Clopidogrel thiol metabolite H3 (English)

CWUDNVCEAAXNQA-MXOYHRSNSA-N

14 October 2016

InChIKey

1 reference

Global Substance Registration System

Clopidogrel thiol metabolite H3 (English)

14 October 2016

1 reference

UNII

51B0M1YYPP

(ΑS,3Z,4S)-3-(carboxymethylene)-α-(2-chlorophenyl)-4-mercapto-1-piperidineacetic acid 1-methyl ester (English)

14 October 2016

1 reference

(2Z)-{(4S)-1-[(1S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3-piperidinylidene}acetic acid (English)

14 October 2016

2 references

Clopidogrel thiol metabolite H3 (English)

matched by identifier from

14 October 2016

InChIKey

CWUDNVCEAAXNQA-MXOYHRSNSA-N

1 reference

2 references

Global Substance Registration System

UNII

51B0M1YYPP