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Ticagrelor metabolite M5

CAT: 1410-M23421-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Ticagrelor metabolite M5 is a metabolite of Ticagrelor, the first reversible oral antagonist of P2Y12 receptor.
CAS Number
1251765-07-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
370.43
Molecular Formula
C14H22N6O4S
Notes
Research use only, not for human use.
Receptor
P2Y12

Chemical Information

AR-C133913XX
CAS Number1251765-07-7
PubChem CID78358176
IUPAC Name(1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular FormulaC14H22N6O4S
Molecular Weight370.43
XLogP-0.8
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity438
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N
InChI
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1
InChIKey
YTYBSYIHUFBLKV-YKDSUIRESA-N
Chemical Structure
2D Structure
2D structure of AR-C133913XX
CAS: 1251765-07-7
CID: 78358176
Formula: C14H22N6O4S
MW: 370.43
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.43
XLogP3-0.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass370.14232438
Monoisotopic Mass370.14232438
Topological Polar Surface Area178 Ų
Heavy Atom Count25
Formal Charge0
Complexity438
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3613102-01Ticagrelor metabolite M5
AR-T02050-01Ticagrelor Impurity G (Ticagrelor Metabolite)
CS-O-05933Ticagrelor Metabolite-M8
AR-T03197-01Ticagrelor Sulfate Metabolite
CS-O-03658Ticagrelor Metabolite-M8, d7
021849Ticagrelor
RM-T030701-01Ticagrelor Impurity A (Ticagrelor Enantiomer)

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