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Product Overview

Product Code

TRC-F727307

Product Format

Neat

Molecular Formula

C37H52D4F7N6O16P

Molecular Weight

1008.86

Product Categories

TRC, Stable isotopes, API Reference Standards & Research Materials

Product Type

Stable Isotope Labelled, API

Documentation

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Product Information

Chemical Data

Analyte Name

Fosaprepitant-d4 Dimeglumine

Molecular Formula

C37H52D4F7N6O16P

Molecular Weight

1008.86

Accurate Mass

1008.36

SMILES

FC(C([2H])=C1[2H])=C([2H])C([2H])=C1[C@H](N(CC2=NN(P(O)(O)=O)C(N2)=O)CCO3)[C@H]3O[C@H](C)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC

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+/m000/s1/i2D,3D,4D,5D;;

IUPAC

(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-2,3,5,6-d4)morpholino)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate)

SIL Type

Deuterium

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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