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Prasugrel metabolite 1

CAT: 0013-GTR19281088-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281088-01Size:10 mg
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Description
Prasugrel metabolite 1 (M7 (R-119251) ) is one of the inactive metabolites of Prasugrel in the human body.
CAS Number
239466-86-5
Smiles
C (C (=O) C1CC1) (N2C\C (=C\C (O) =O) \C (SSC[C@@H] (C (O) =O) N) CC2) C3=C (F) C=CC=C3
Molecular Formula
C21H25FN2O5S2
Molecular Weight
468.56
Notes
For research use only.

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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Alternative Products

CatalogName
MBS132419-01Prasugrel metabolite
HY-W704031Prasugrel metabolite 1
HY-W128916S-01Prasugrel metabolite-d4
CS-O-06879Prasugrel metabolite M3 D4
RM-P181919-01Prasugrel Metabolite R-138727
AR-P02532-01Prasugrel Metabolite (R-104434)
TRC-R070150-2.5MGR-106583 (Prasugrel Metabolite)
AR-P02533-01Prasugrel Metabolite (R-100932)
AR-P02534-01Prasugrel Metabolite (R-118443)
CS-O-08013Prasugrel metabolite M6 (R-100932)

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