Cangrelor
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
Molecular Identity
Cangrelor
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID: 9854012
Cangrelor is a nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is an aryl sulfide, an organochlorine compound, an adenosine 5'-phosphate, an organofluorine compound, a nucleoside triphosphate analogue and a secondary amino compound. It is a conjugate acid of a cangrelor(4-).
2D Structure
Properties
C17H25Cl2F3N5O12P3S2
Molecular Formula
776.40
Molecular Weight
g/mol
774.9483
Exact Mass
Da
-1
XLogP
Drug-like (Lipinski: < 5)
307
TPSA
May have limited oral absorption
7
H-Bond Donors
21
H-Bond Acceptors
1140
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Cangrelor163706-06-7AR-C69931XXAR-C69931MX6AQ1Y404U7CHEBI:90841DTXSID90167651[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid(Dichloromethylene)diphosphonic N-(2-(methylsulfanyl)ethyl)-2-((3,3,3-trifluoropropyl)sulfanyl-5'-adenylic monoanhydridecangrelorum(dichloro-((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl)oxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)methyl)phosphonic acidRefChem:57346DTXCID8090142B01AC25N(6)-(2-methylthioethyl)-2-(3,3,3-trifluoropropylthio)-5'-adenylic acid monoanhydride with dichloromethylenebis(phosphonic acid)
Data from PubChem (NCBI)
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