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    Chemistry

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    Also known as:
    Molecular Formula
    C37H56F7N6O16P
    Molecular Weight
    1004.8  g/mol
    InChI Key
    VRQHBYGYXDWZDL-OOZCZQCLSA-N
    Fosaprepitant
    1 2D Structure

    Fosaprepitant

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1H-1,2,4-triazol-2-yl]phosphonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
    2.1.2 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
    2.1.3 InChI Key
    VRQHBYGYXDWZDL-OOZCZQCLSA-N
    2.1.4 Canonical SMILES
    CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)N(N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O
    2.1.5 Isomeric SMILES
    C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)N(N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
    2.2 Create Date
    2007-02-10
    3 Chemical and Physical Properties
    Molecular Weight 1004.8 g/mol
    Molecular Formula C37H56F7N6O16P
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count26
    Rotatable Bond Count19
    Exact Mass1004.33786385 g/mol
    Monoisotopic Mass1004.33786385 g/mol
    Topological Polar Surface Area350 A^2
    Heavy Atom Count67
    Formal Charge0
    Complexity1130
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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    08-Jan-2021
    30-Oct-2024
    KGS
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