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(1R,2R)-Ticagrelor Impurity

CAT: 0572-TRC-T399150-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T399150-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2435586-25-5
Hazard Statement
No Data Available
Smiles
FC1=CC=C(C=C1F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(OCCO)C(O)C5O)SCCC
Molecular Formula
C23H28F2N6O4S
Molecular Weight
522.57

Chemical Information

Ticagrelor Form
CAS Number2435586-25-5
PubChem CID22052291
IUPAC Name3-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular FormulaC23H28F2N6O4S
Molecular Weight522.6
XLogP2
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity736
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F
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)
InChIKey
OEKWJQXRCDYSHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ticagrelor Form
CAS: 2435586-25-5
CID: 22052291
Formula: C23H28F2N6O4S
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass522.18608089
Monoisotopic Mass522.18608089
Topological Polar Surface Area164 Ų
Heavy Atom Count36
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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