CHEBI:90843 - cangrelor(4−)

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ChEBI Name cangrelor(4−)
ChEBI ID CHEBI:90843
ChEBI ASCII Name cangrelor(4-)
Definition An organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C17H21Cl2F3N5O12P3S2
Net Charge -4
Average Mass 772.330
Monoisotopic Mass 770.91921
InChI InChI=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
InChIKey PAEBIVWUMLRPSK-IDTAVKCVSA-J
SMILES C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F
ChEBI Ontology
Outgoing 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 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 Sources
cangrelor tetra-anion ChEBI
cangrelor tetraanion ChEBI
Registry Number Type Source
24729035 Reaxys Registry Number Reaxys
Last Modified
06 January 2016