N-Hydroxy Ticagrelor
Basic information
- CAS
1644461-92-6- Standard SMILES
CCCSc1nc(N(O)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1- InChIKey
HRRGLQQOMMYJIB-FNOIDJSQSA-N- Molecular formula
- C23H28F2N6O5S
- Average molar mass
- 538.6 g/mol
- Monoisotopic mass
- 538.18099551
Names & identifiers
- Preferred name
- N-Hydroxy Ticagrelor
- IUPAC
- (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-hydroxyamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
- English name
- Ticagrelor DP4
- Molecular formula
- C23H28F2N6O5S
- Molecular weight
- 538.57
Names & synonyms
N-Hydroxy Ticagrelor1644461-92-6N-HydroxyTicagrelor(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)(hydroxy)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diolDTXSID601098953(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl]hydroxyamino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol1,2-Cyclopentanediol, 3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]hydroxyamino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-Ticagrelor DP4
Database identifiers
- CAS
1644461-92-6- PubChem CID
- 165366142
- DTXSID
DTXSID601098953
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 768
Physicochemical properties
- Boiling point
- 785.8 · 785.8±70.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 5.58 · 5.58±0.40(Predicted)
Chemistry & industry
Applications
UsesN-Hydroxy Ticagrelor is a degradation product of Ticagrelor (T437700); the first reversible oral P2Y12 receptor antagonist that provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel. Used in the treatment of acute coronary syndromes (ACS).
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