AG00BF3G

265121-04-8 | Fosaprepitant dimeglumine

AG00BF3G

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CAS Number	265121-04-8
Catalog Number	AG00BF3G(AGN-PC-0R2HBV)
Chemical Name	Fosaprepitant dimeglumine
IUPAC Name	[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
InChI	InChI=1S/C23H22F7N4O6P.2C7H17NO5/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;2*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);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
InChI Key	VRQHBYGYXDWZDL-OOZCZQCLSA-N
MDL Number	MFCD23102059
Molecular Formula	C37H56F7N6O16P
Molecular Weight	1004.8337
SMILES	OCC(O)C(O)C(O)C(O)CNC.OCC(O)C(O)C(O)C(O)CNC.O=C1NC(CN2[C@@H](C3=CC=C(F)C=C3)[C@@H](O[C@@H](C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)C)OCC2)=NN1P(O)(O)=O
UNII	D35FM8T64X
Synonyms	Emend for injection, fosaprepitant, fosaprepitant dimeglumine, L 785,298, L-785,298, L785,298, Fosaprepitant dimeglumine, 265121-04-8, Fosaprepitant dimeglumine salt, Fosaprepitant (dimeglumine), UNII-D35FM8T64X, Ivemend, MK-0517, D35FM8T64X, CHEBI:64311, Fosaprepitant dimeglumine [USAN], Fosaprepitant dimeglumine (USAN), L-758298, Proemend (TN), Fosaprepitant meglumine, Fosaprepitant meglumine (JAN), CHEMBL1201782, DTXSID50181095, VRQHBYGYXDWZDL-OOZCZQCLSA-N, EX-A1255, HY-14407A, AKOS025401855, AKOS026751492, ACN-037209, CS-1761, C23H22F7N4O6P.2C7H17NO5, AC-26397, SC-94648, FT-0668862, SW219389-1, X3475, D06597, J-521390, (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol hemi((3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate), (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)phosphonic acid--1-deoxy-1-(methylamino)-D-glucitol (1/2), bis[1-deoxy-1-(methylazaniumyl)-D-glucitol] (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, 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, Emend, A11069,

Complexity	1130
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	1004.338g/mol
Formal Charge	0
Heavy Atom Count	67
Hydrogen Bond Acceptor Count	27
Hydrogen Bond Donor Count	15
Isotope Atom Count	0
Molecular Weight	1004.844g/mol
Monoisotopic Mass	1004.338g/mol
Rotatable Bond Count	19
Topological Polar Surface Area	350A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number