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Ticagrelor Impurity E (Ul133)

CAT: 1299-RM-T030705-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T030705-04Size:100 mg
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CAS Number
1788033-05-5
Synonyms
(1S,2S,3R,5S) -3- ((3- ((1R,2S) -2- (3,4-difluorophenyl) cyclopropyl) -5- (propylthio) -3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl) amino) -5- (2-hydroxyethoxy) cyclopentane-1,2-diol
Molecular Formula
C23H28F2N6O4S
Molecular Weight
522.57
Target Alternative Name
Ticagrelor
Product Name Synonym
(1S,2S,3R,5S) -3- ((3- ((1R,2S) -2- (3,4-difluorophenyl) cyclopropyl) -5- (propylthio) -3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl) amino) -5- (2-hydroxyethoxy) cyclopentane-1,2-diol

Chemical Information

Ticagrelor sulphone
CAS Number1788033-05-5
PubChem CID91810732
IUPAC Name(1S,2S,3R,5S)-3-[[3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]-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)[C@@H]3C[C@H]3C4=CC(=C(C=C4)F)F)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)OCCO
InChI
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-10-17(35-6-5-32)20(34)19(15)33)18-22(28-23)31(30-29-18)16-9-12(16)11-3-4-13(24)14(25)8-11/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
InChIKey
TUIWICWAOCUWJD-FNOIDJSQSA-N
Chemical Structure
2D Structure
2D structure of Ticagrelor sulphone
CAS: 1788033-05-5
CID: 91810732
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 Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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