Fosaprepitant dimeglumine

CAS Registry Number®

265121-04-8
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CAS Name

Fosaprepitant dimeglumine

Molecular Formula

C23H22F7N4O6P.2C7H17NO5

Cite this Page

Fosaprepitant dimeglumine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=265121-04-8 (retrieved 2024-04-16) (CAS RN: 265121-04-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C23H22F7N4O6P.C7H17NO5/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;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);4-13H,2-3H2,1H3/t12-,19+,20-;4-,5+,6+,7+/m10/s1

InChIKey

InChIKey=UGJUJYSRBQWCEK-GGXTVIBHSA-N

SMILES

C(N1[C@H]([C@@H](O[C@H](C)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OCC1)C3=CC=C(F)C=C3)C4=NN(P(=O)(O)O)C(=O)N4.[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CNC)O)O

Canonical SMILES

O=C1NC(=NN1P(=O)(O)O)CN2CCOC(OC(C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)C)C2C4=CC=C(F)C=C4.OCC(O)C(O)C(O)C(O)CNC

Other Names for this Substance

  • D-Glucitol, 1-deoxy-1-(methylamino)-, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate (2:1)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate (2:1) (salt)
  • Phosphonic acid, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
  • Fosaprepitant dimeglumine
  • MK 0517

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Deleted or Replaced CAS Registry Numbers

1485104-85-5

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