Basic information
- Standard SMILES
CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1- InChIKey
OEKWJQXRCDYSHL-UHFFFAOYSA-N- Molecular formula
- C23H28F2N6O4S
- Average molar mass
- 522.6 g/mol
- Monoisotopic mass
- 522.18608089
Names & identifiers
- Preferred name
- Ticagrelor Form
- IUPAC
- 3-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Names & synonyms
(1R,2R)-Ticagrelor ImpurityTicagrelor FormC23H28F2N6O4S2435586-25-53-[7-[2-(3,4-difluorophenyl)-cyclopropylamino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxyl)cyclopentane-1,2-diol3-[7-[2-[3,4-difluorophenyl)-cyclopropylamino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxyl)cyclopentane-1,2-diolSCHEMBL2157189OEKWJQXRCDYSHL-UHFFFAOYSA-NHMS3652C10HMS3740I11HMS5082O08WID98955
Show more names
WID98956s4079AKOS026749815PB23768NCGC00389785-01DB-015849(1S,2S,3R,5S)-3-(7-(((1S,2R)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-h ydroxyethoxy)cyclopentane-1,2-diol3-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Database identifiers
- PubChem CID
- 22052291
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 736
Related reactions
1 records
Compound notes
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