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Ticagrelor Related Compound 40

CAT: 1459-CS-P-08788Size: 1 EachDry Ice: NoHazardous: No
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Description
Ticagrelor Related Compound 40 is listed under Impurity and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Ticagrelor. The product is supplied by Clearsynth under CAT No. CS-P-08788. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
1882095-51-3
Synonyms
Ticagrelor Related Compound 40
Molecular Formula
C 27 H 45 N 5 O 8 S
Molecular Weight
599.8
Additionnal Information
Ticagrelor Related Compound 40 is supplied with detailed characterization data compliant with regulatory guideline. Ticagrelor Related Compound 40 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Ticagrelor.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

2-[[6-[[5-amino-6-[[4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CAS Number1882095-51-3
PubChem CID155885898
IUPAC Name2-[[6-[[5-amino-6-[[4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
Molecular FormulaC27H45N5O8S
Molecular Weight599.7
XLogP1.4
Topological Polar Surface Area197
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity799
SMILES
CCCSC1=NC(=C(C(=N1)NC2CC(C3C2OC(O3)(C)C)OCCO)N)NC4CC(C5C4OC(O5)(C)C)OCCO
InChI
InChI=1S/C27H45N5O8S/c1-6-11-41-25-31-23(29-14-12-16(35-9-7-33)21-19(14)37-26(2,3)39-21)18(28)24(32-25)30-15-13-17(36-10-8-34)22-20(15)38-27(4,5)40-22/h14-17,19-22,33-34H,6-13,28H2,1-5H3,(H2,29,30,31,32)
InChIKey
YJVJBJBHQXNEMN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[6-[[5-amino-6-[[4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-2-propylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CAS: 1882095-51-3
CID: 155885898
Formula: C27H45N5O8S
MW: 599.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.7
XLogP31.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass599.29888458
Monoisotopic Mass599.29888458
Topological Polar Surface Area197 Ų
Heavy Atom Count41
Formal Charge0
Complexity799
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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