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CHEBI:90836 - cangrelor tetrasodium

ChEBI IDCHEBI:90836
ChEBI Namecangrelor tetrasodium
Stars
DefinitionAn organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries.
Last Modified6 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC17H21Cl2F3N5O12P3S2.4Na
Net Charge0
Average Mass864.294
Monoisotopic Mass862.87609
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
InChIKeyCOWWROCHWNGJHQ-OPKBHZIBSA-J
Wikipedia
Roles Classification
Biological Role:
P2Y12 receptor antagonist  An antagonist at the P2Y12 receptor
Application:
platelet aggregation inhibitor  A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
ChEBI Ontology
Outgoing Relation(s)
cangrelor tetrasodium (CHEBI:90836) has part cangrelor(4−) (CHEBI:90843)
cangrelor tetrasodium (CHEBI:90836) has role P2Y12 receptor antagonist (CHEBI:68563)
cangrelor tetrasodium (CHEBI:90836) has role platelet aggregation inhibitor (CHEBI:50427)
cangrelor tetrasodium (CHEBI:90836) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
tetrasodium 5'-O-[({[dichloro(phosphonato)methyl]phosphinato}oxy)phosphinato]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine
Brand Name  Source
KENGREALChEBI
Manual XrefsDatabases
D03361KEGG DRUG
CangrelorWikipedia
Registry NumbersSources
Reaxys:25804270Reaxys
CAS:163706-36-3KEGG DRUG
CAS:163706-36-3ChemIDplus
Citations