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Ticagrelor

CAT: 0926-FD29104-04Size: 2000 mgDry Ice: NoHazardous: No
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CAT#:0926-FD29104-04Size:2000 mg
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CAS Number
274693-27-5
Synonyms
(1S,2S,3R,5S) -3-[7-[[ (1R,2S) -2- (3,4-Difluorophenyl) cyclopropyl]amino]-5- (propylthio) -3H-1,2,3-triazolo[4,5-D]pyrimidin-3-yl]-5- (2-hy droxyethoxy) -1,2-cyclopentanediol
MDL Number
MFCD09954148
Smiles
CCCSC1=NC (=C2C (=N1) N (N=N2) [C@@H]3C[C@@H] ([C@H] ([C@H]3O) O) OCCO) N[C@@H]4C[C@H]4C5=CC (=C (C=C5) F) F
Molecular Formula
C23H28F2N6O4S
Molecular Weight
522.57 g/mol
Controlled
No

Chemical Information

Ticagrelor

Ticagrelor is a triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is an aryl sulfide, an organofluorine compound, a hydroxyether, a member of triazolopyrimidines and a secondary amino compound.

CAS Number274693-27-5
PubChem CID9871419
IUPAC Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular FormulaC23H28F2N6O4S
Molecular Weight522.6
XLogP2
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity736
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
InChIKey
OEKWJQXRCDYSHL-FNOIDJSQSA-N
Chemical Structure
2D Structure
2D structure of Ticagrelor
CAS: 274693-27-5
CID: 9871419
Formula: C23H28F2N6O4S
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass522.18608089
Monoisotopic Mass522.18608089
Topological Polar Surface Area164 Ų
Heavy Atom Count36
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
021849Ticagrelor
RM-T030701-01Ticagrelor Impurity A (Ticagrelor Enantiomer)

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