Back to Search
Ticagrelor
CAS: 274693-27-5 | C23H28F2N6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
274693-27-5
Molecular Formula:
C23H28F2N6O4S
Molecular Mass:
522.58 g/mol
Names and Synonyms:
Ticagrelor
1,2-Cyclopentanediol, 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-hydroxyethoxy)-, (1S,2S,3R,5S)-
(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-hydroxyethoxy)-1,2-cyclopentanediol
Ticagrelor
AZD 6140
AR-C 126532XX
Brilinta
Brilique
Triafluocyl
Possia
AZD6140
AZD-6140
Identifiers:
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
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.58 g/mol | CAS Common Chemistry |
| 522.5780000000002 g/mol | RDKit | |
| 522.186080816 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(OCCO)C(O)C5O)SCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OEKWJQXRCDYSHL-FNOIDJSQSA-N | CAS Common Chemistry |
| Name | Ticagrelor | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 138.44 Ų | RDKit |
| LogP | 2.0136999999999996 | RDKit |
| Molar Refractivity | 127.75310000000002 | RDKit |
