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    Also known as: 29e2uz8d7c, Unii-29e2uz8d7c, 1799797-57-1, 9h-purin-6-amine, 9-((2r)-2-(((2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl)methoxy)propyl)-, (2e)-2-butenedioate (1:1), 9h-purin-6-amine, 9-[(2r)-2-[[(2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl]methoxy]propyl]-, (2e)-2-butenedioate (1:1)
    Molecular Formula
    C22H25ClN5O8P
    Molecular Weight
    553.9  g/mol
    InChI Key
    VLXCMWQJGQKIAD-MXVFSTPESA-N
    FDA UNII
    29E2UZ8D7C
    Hepenofovir fumarate
    1 2D Structure

    Hepenofovir fumarate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-but-2-enedioic acid;9-[(2R)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,25-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
    2.1.2 InChI
    InChI=1S/C18H21ClN5O4P.C4H4O4/c1-12(8-24-10-23-16-17(20)21-9-22-18(16)24)26-11-29(25)27-6-5-15(28-29)13-3-2-4-14(19)7-13;5-3(6)1-2-4(7)8/h2-4,7,9-10,12,15H,5-6,8,11H2,1H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,15+,29-;/m1./s1
    2.1.3 InChI Key
    VLXCMWQJGQKIAD-MXVFSTPESA-N
    2.2 Other Identifiers
    2.2.1 UNII
    29E2UZ8D7C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 29e2uz8d7c

    2. Unii-29e2uz8d7c

    3. 1799797-57-1

    4. 9h-purin-6-amine, 9-((2r)-2-(((2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl)methoxy)propyl)-, (2e)-2-butenedioate (1:1)

    5. 9h-purin-6-amine, 9-[(2r)-2-[[(2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl]methoxy]propyl]-, (2e)-2-butenedioate (1:1)

    2.4 Create Date
    2022-07-21
    3 Chemical and Physical Properties
    Molecular Weight 553.9 g/mol
    Molecular Formula C22H25ClN5O8P
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count8
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area189
    Heavy Atom Count37
    Formal Charge0
    Complexity724
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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