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Molecule
Ticagrelor
CAS: 274693-27-5 · C23H28F2N6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 274693-27-5
- Molecular Formula
- C23H28F2N6O4S
- Molecular Mass
- 522.58 g/mol
Identifiers
CAS Registry Number
274693-27-5
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 Key
OEKWJQXRCDYSHL-FNOIDJSQSA-N
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
Names and Synonyms
- Ticagrelor Common Name
- 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)- Synonym
- (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 Synonym
- Ticagrelor Synonym
- AZD 6140 Synonym
- AR-C 126532XX Synonym
- Brilinta Synonym
- Brilique Synonym
- Triafluocyl Synonym
- Possia Synonym
- AZD6140 Synonym
- AZD-6140 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.58 g/mol | CAS Common Chemistry |
| 522.5780000000002 g/mol | RDKit | |
| 522.578 g/mol | RDKit | |
| 523.456 g/mol | chempirical lib | |
| 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 |
| 10 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 138.44 Ų | RDKit |
| 143.39 Ų | chempirical lib | |
| LogP | 2.0136999999999996 | RDKit |
| 2.0137 | RDKit | |
| Molar Refractivity | 127.75310000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5652 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 522.186080816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 522.58 g/mol. Edit any field — others recompute live.
