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Ticagrelor impurity 12

CAT: 0013-GTR19280920-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280920-02Size:10 mg
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Description
Ticagrelor impurity 12 is an impurity of Ticagrelor.
CAS Number
220241-61-2
Smiles
O[C@H]1C[C@H] ([C@]2 ([C@@]1 (OC (C) (C) O2) [H]) [H]) N3C=4C (N=N3) =C (Cl) N=C (SCCC) N4
Molecular Formula
C15H20ClN5O3S
Molecular Weight
385.87
Notes
For research use only.

Chemical Information

(3aR,4S,6R,6aS)-6-(7-chloro-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CAS Number220241-61-2
PubChem CID11440553
IUPAC Name(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
Molecular FormulaC15H20ClN5O3S
Molecular Weight385.9
XLogP2.2
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity504
SMILES
CCCSC1=NC2=C(C(=N1)Cl)N=NN2[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)O
InChI
InChI=1S/C15H20ClN5O3S/c1-4-5-25-14-17-12(16)9-13(18-14)21(20-19-9)7-6-8(22)11-10(7)23-15(2,3)24-11/h7-8,10-11,22H,4-6H2,1-3H3/t7-,8+,10+,11-/m1/s1
InChIKey
JMYGTDMNHXHVKV-YKDSUIRESA-N
Chemical Structure
2D Structure
2D structure of (3aR,4S,6R,6aS)-6-(7-chloro-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CAS: 220241-61-2
CID: 11440553
Formula: C15H20ClN5O3S
MW: 385.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.9
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass385.0975384
Monoisotopic Mass385.0975384
Topological Polar Surface Area120 Ų
Heavy Atom Count25
Formal Charge0
Complexity504
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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