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CHEBI:64322 - fosaprepitant(2−)

ChEBI IDCHEBI:64322
ChEBI Namefosaprepitant(2−)
Stars
ASCII Namefosaprepitant(2-)
DefinitionAn organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant.
Last Modified29 March 2012
SubmitterSteve
DownloadsMolfile
FormulaC23H20F7N4O6P
Net Charge-2
Average Mass612.395
Monoisotopic Mass612.10197
SMILESC[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)([O-])[O-])n2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/p-2/t12-,19+,20-/m1/s1
InChIKeyBARDROPHSZEBKC-OITMNORJSA-L
ChEBI Ontology
Outgoing Relation(s)
fosaprepitant(2−) (CHEBI:64322) is a organic phosphoramidate anion (CHEBI:60345)
fosaprepitant(2−) (CHEBI:64322) is conjugate base of fosaprepitant (CHEBI:64321)
Incoming Relation(s)
fosaprepitant dimeglumine (CHEBI:64311) has part fosaprepitant(2−) (CHEBI:64322)
fosaprepitant (CHEBI:64321) is conjugate acid of fosaprepitant(2−) (CHEBI:64322)
IUPAC Name 
(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate
Synonym  Source
fosaprepitant dianionChEBI