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CHEBI:90843 - cangrelor(4−)

ChEBI IDCHEBI:90843
ChEBI Namecangrelor(4−)
Stars
ASCII Namecangrelor(4-)
DefinitionAn organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor.
Last Modified6 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC17H21Cl2F3N5O12P3S2
Net Charge-4
Average Mass772.334
Monoisotopic Mass770.91921
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
InChIInChI=1S/C17H25Cl2F3N5O12P3S2/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)/p-4/t8-,10-,11-,14-/m1/s1
InChIKeyPAEBIVWUMLRPSK-IDTAVKCVSA-J
ChEBI Ontology
Outgoing Relation(s)
cangrelor(4−) (CHEBI:90843) is a organophosphate oxoanion (CHEBI:58945)
cangrelor(4−) (CHEBI:90843) is a organophosphonate oxoanion (CHEBI:59635)
cangrelor(4−) (CHEBI:90843) is conjugate base of cangrelor (CHEBI:90841)
Incoming Relation(s)
cangrelor tetrasodium (CHEBI:90836) has part cangrelor(4−) (CHEBI:90843)
cangrelor (CHEBI:90841) is conjugate acid of cangrelor(4−) (CHEBI:90843)
IUPAC Name 
5'-O-[({[dichloro(phosphonato)methyl]phosphinato}oxy)phosphinato]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine
Synonyms  Source
cangrelor tetra-anionChEBI
cangrelor tetraanionChEBI
Registry NumbersSources
Reaxys:24729035Reaxys