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Ticagrelor Impurity 1 (Rsrs)

CAT: 1299-RM-T030727-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T030727-01Size:10 mg
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CAS Number
376608-74-1
Synonyms
2- (((3aR,4S,6R,6aS) -6- ((5-amino-6-chloro-2- (propylthio) pyrimidin-4-yl) amino) -2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl) oxy) ethanol
Molecular Formula
C17H27ClN4O4S
Molecular Weight
418.94
Target Alternative Name
Ticagrelor
Product Name Synonym
2- (((3aR,4S,6R,6aS) -6- ((5-amino-6-chloro-2- (propylthio) pyrimidin-4-yl) amino) -2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl) oxy) ethanol

Chemical Information

2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
CAS Number376608-74-1
PubChem CID10202186
IUPAC Name2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
Molecular FormulaC17H27ClN4O4S
Molecular Weight418.9
XLogP2.3
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity492
SMILES
CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)OCCO
InChI
InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
InChIKey
LODREYVWDWCAOB-RSLMWUCJSA-N
Chemical Structure
2D Structure
2D structure of 2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
CAS: 376608-74-1
CID: 10202186
Formula: C17H27ClN4O4S
MW: 418.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.9
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass418.1441542
Monoisotopic Mass418.1441542
Topological Polar Surface Area137 Ų
Heavy Atom Count27
Formal Charge0
Complexity492
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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