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Ticagrelor

CAT: 0013-GTR19176388-07Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19176388-07Size:1 g
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Description
Ticagrelor is a direct-acting, reversible P2Y12 receptor antagonist that inhibits platelet aggregation. It is widely used in cardiovascular disease research, with applications in both in vitro platelet function studies and in vivo models of thrombosis and acute coronary syndromes.
CAS Number
274693-27-5
Product Name Alternative
Ticagrelor, CYP2C9, AZD6140, AZD-6140, AZD 6140, AR-C 126532XX, inhibit, P2YReceptor, P2Y12, P2Y Receptor, P2Y, Inhibitor
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Purity
98.08% (May vary between batches)
Solubility
DMSO:250 mg/mL (478.4 mM) ;5% DMSO+40 % PEG300+5 % Tween 80+50 % Saline:5 mg/mL (9.57 mM)
Smiles
CCCSc1nc (N[C@@H]2C[C@H]2c2ccc (F) c (F) c2) c2nnn ([C@@H]3C[C@H] (OCCO) [C@@H] (O) [C@H]3O) c2n1
Molecular Formula
C23H28F2N6O4S
Molecular Weight
522.57
Storage Conditions
-20°C
Notes
For research use only.

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

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