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Ticagrelor-D7

CAT: 1596-AR-T02046-05Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02046-05Size:10 Units
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CAS Number
1265911-55-4
Synonyms
(1S,2S,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-D7; (1S,2S,3R,5S) -3-[7-[[ (1R,2S) -2- (3,4-D1,2-Cyclopentanediolifluorophenyl) cyclopropyl]amino]-5- (propylthio) -3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5- (2-hydroxyethoxy) -1,2-cyclopentanediol-D7; AR-C 126532XX-D7; AZD 6140-D7
Molecular Formula
C23H21D7F2N6O4S
Molecular Weight
529.61
API Name
Ticagrelor

Chemical Information

Ticagrelor-d7
CAS Number1265911-55-4
PubChem CID71752570
IUPAC Name(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Molecular FormulaC23H28F2N6O4S
Molecular Weight529.6
XLogP2
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity736
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])SC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=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)/t12-,15+,16+,17-,19-,20+/m0/s1/i1D3,2D2,7D2
InChIKey
OEKWJQXRCDYSHL-MHTCSOGVSA-N
Chemical Structure
2D Structure
2D structure of Ticagrelor-d7
CAS: 1265911-55-4
CID: 71752570
Formula: C23H28F2N6O4S
MW: 529.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.6
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass529.23001811
Monoisotopic Mass529.23001811
Topological Polar Surface Area164 Ų
Heavy Atom Count36
Formal Charge0
Complexity736
Isotope Atom Count7
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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Alternative Products

CatalogName
TRC-T437702-5MGTicagrelor-d7
CS-T-95463Deshydroxyethoxy Ticagrelor D7
163677Deshydroxyethoxy Ticagrelor-d7
TRC-T437712-25MGent-Ticagrelor-d7
467622-01Ticagrelor DP1-d7
CS-O-03658Ticagrelor Metabolite-M8, d7
459172-01N-Hydroxy Ticagrelor-d7
TRC-T437752-100MGTicagrelor Amine Derivative-d7
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