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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

    API Reference Price

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    19-Feb-2021
    30-Oct-2024
    KGS
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    Average Price (USD/KGS)

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