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Prasugrel metabolite 1

CAT: 0804-HY-W704031Size: 1 EachDry Ice: NoHazardous: No
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Description
Prasugrel metabolite 1 (M7 (R-119251) ) is one of the inactive metabolites of Prasugrel in the human body[1].
CAS Number
239466-86-5
UNSPSC
12352005
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Smiles
N[C@@H](CSSC1/C(CN(C(C2=CC=CC=C2F)C(C3CC3)=O)CC1)=C\C(O)=O)C(O)=O
Molecular Formula
C21H25FN2O5S2
Molecular Weight
468.56
References & Citations
[1]Farid NA, et al. The disposition of prasugrel, a novel thienopyridine, in humans. Drug Metab Dispos. 2007 Jul;35 (7) :1096-104.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2R)-2-amino-3-[[(3Z)-3-(carboxymethylidene)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl]disulfanyl]propanoic acid
CAS Number239466-86-5
PubChem CID71751946
IUPAC Name(2R)-2-amino-3-[[(3Z)-3-(carboxymethylidene)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl]disulfanyl]propanoic acid
Molecular FormulaC21H25FN2O5S2
Molecular Weight468.6
XLogP-3.5
Topological Polar Surface Area172
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity718
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)SSC[C@@H](C(=O)O)N
InChI
InChI=1S/C21H25FN2O5S2/c22-15-4-2-1-3-14(15)19(20(27)12-5-6-12)24-8-7-17(13(10-24)9-18(25)26)31-30-11-16(23)21(28)29/h1-4,9,12,16-17,19H,5-8,10-11,23H2,(H,25,26)(H,28,29)/b13-9-/t16-,17?,19?/m0/s1
InChIKey
AMPOCARAOGXMMH-DGVXAMKHSA-N
Chemical Structure
2D Structure
2D structure of (2R)-2-amino-3-[[(3Z)-3-(carboxymethylidene)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl]disulfanyl]propanoic acid
CAS: 239466-86-5
CID: 71751946
Formula: C21H25FN2O5S2
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP3-3.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass468.11889241
Monoisotopic Mass468.11889241
Topological Polar Surface Area172 Ų
Heavy Atom Count31
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS132419-01Prasugrel metabolite
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AR-P02533-01Prasugrel Metabolite (R-100932)
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