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Ticagrelor impurity 5

CAT: 0804-HY-78546-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-78546-02Size:10 mg
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Description
Ticagrelor impurity 5 is an impurity of Ticagrelor.
CAS Number
1863036-49-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.66
Smiles
OCCO[C@H]1C[C@@H](N2C(N=C(S(CCC)=O)N=C3N[C@H]4[C@H](C5=CC=C(F)C(F)=C5)C4)=C3N=N2)[C@H]6[C@@H]1OC(C)(C)O6
Molecular Formula
C26H32F2N6O5S
Molecular Weight
578.63
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol
CAS Number1863036-49-0
PubChem CID78358273
IUPAC Name2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfinyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
Molecular FormulaC26H32F2N6O5S
Molecular Weight578.6
XLogP2.1
Topological Polar Surface Area153
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity927
SMILES
CCCS(=O)C1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
InChI
InChI=1S/C26H32F2N6O5S/c1-4-9-40(36)25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(37-8-7-35)22-21(18)38-26(2,3)39-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+,40?/m0/s1
InChIKey
FFKREGBVPQJTKU-UQOILGOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol
CAS: 1863036-49-0
CID: 78358273
Formula: C26H32F2N6O5S
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass578.21229564
Monoisotopic Mass578.21229564
Topological Polar Surface Area153 Ų
Heavy Atom Count40
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-T030701-01Ticagrelor Impurity A (Ticagrelor Enantiomer)
CS-O-06349Ticagrelor Impurity A
CS-O-34532TICAGRELOR IMPURITY
AR-T02050-01Ticagrelor Impurity G (Ticagrelor Metabolite)
CS-O-61566Ticagrelor Impurity 27
CS-O-47146Ticagrelor Impurity 39
CS-O-39777Ticagrelor Impurity 21
CS-O-13900Ticagrelor Impurity 7
CS-O-13898Ticagrelor Impurity 5
CS-O-13896Ticagrelor Impurity 3

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