2D structurePubChem CID 22052291
Tunnistetiedot
Ticagrelor Form
Ei ilmoitettu · C23H28F2N6O4S
01Tunnistetiedot
| Lazychem ID | LC-42414 |
|---|---|
| CAS RN | Ei ilmoitettu |
| PubChem CID | 22052291 |
| Molecular formula | C23H28F2N6O4S |
| Molecular weight | 522.6 g/mol |
| IUPAC name | 3-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol |
| InChIKey | OEKWJQXRCDYSHL-UHFFFAOYSA-N |
02Rakenne ja stereokemia
2D structurePubChem CID 22052291
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.
| Defined stereocentres | 0 |
|---|---|
| Ring count | 5 |
| Secondary amines | 1 |
| Tertiary amines | 0 |
| SMILES | CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F |
|---|---|
| InChI | Ei ilmoitettu |
03Stereochemistry
The published structure contains 0 defined and 6 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres0Structure assigned
Unassigned centres6Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 64Before symmetry reduction
Published same-connectivity configurations
8 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 124583118
![Two-dimensional chemical structure of (1R,2R,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)cyclopentane-1,2-diol](/structures/pubchem/124583118-300.png)
(1R,2R,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)cyclopentane-1,2-diol
CAS not listed
OEKWJQXRCDYSHL-YXPSNCOYSA-N
6 defined, 0 unassigned centres
2D structurePubChem CID 78358200
![Two-dimensional chemical structure of (1R,2R,3S,5R)-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)cyclopentane-1,2-diol](/structures/pubchem/78358200-300.png)
(1R,2R,3S,5R)-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)cyclopentane-1,2-diol
CAS not listed
OEKWJQXRCDYSHL-UJUAOCSNSA-N
6 defined, 0 unassigned centres
2D structurePubChem CID 78358265
![Two-dimensional chemical structure of (1R,2R,3S,5R)-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-hydroxyethoxy)cyclopentane-1,2-diol](/structures/pubchem/78358265-300.png)
(1R,2R,3S,5R)-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-hydroxyethoxy)cyclopentane-1,2-diol
CAS not listed
OEKWJQXRCDYSHL-ZQHKCTDPSA-N
6 defined, 0 unassigned centres
2D structurePubChem CID 96367859
![Two-dimensional chemical structure of (1S,2S,3R,5S)-3-(7-(((1R,2R)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, CAS 2056269-94-2](/structures/pubchem/96367859-300.png)
(1S,2S,3R,5S)-3-(7-(((1R,2R)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CAS 2056269-94-2
OEKWJQXRCDYSHL-AVDPAMPWSA-N
6 defined, 0 unassigned centres
2D structurePubChem CID 71700004
![Two-dimensional chemical structure of (1S,2S,3R,5S)-3-(7-(((1S,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol](/structures/pubchem/71700004-300.png)
(1S,2S,3R,5S)-3-(7-(((1S,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CAS not listed
OEKWJQXRCDYSHL-OVGQVHOSSA-N
6 defined, 0 unassigned centres
2D structurePubChem CID 91229834
![Two-dimensional chemical structure of (1S,2S,3R,5S)-3-(7-((2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol](/structures/pubchem/91229834-300.png)
(1S,2S,3R,5S)-3-(7-((2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CAS not listed
OEKWJQXRCDYSHL-RPLUQZRNSA-N
4 defined, 2 unassigned centres
2D structurePubChem CID 78358264
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Tila Intiassa
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nimet ja suhteet
API ja emolääke
Ei ilmoitettu
Nimet ja suhteet
06Lähteet
- S01PubChem CID 22052291
Structure and machine-readable chemical identifiers.