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    ATI-2173

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Ati-2173, At-2173, 1951476-79-1, Unii-77ap23j0gh, L-alanine, n-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl ester, 5'-ester with 1-(2-deoxy-2-fluoro-.beta.-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione, L-alanine, n-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl ester, 5'-ester with 1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione
    Molecular Formula
    C22H29FN3O9P
    Molecular Weight
    529.5  g/mol
    InChI Key
    FTMNZJASLMPPNW-MHFVGYLCSA-N
    FDA UNII
    77AP23J0GH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C22H29FN3O9P/c1-12(2)33-21(29)14(4)25-36(31,35-15-8-6-5-7-9-15)32-11-16-18(27)17(23)20(34-16)26-10-13(3)19(28)24-22(26)30/h5-10,12,14,16-18,20,27H,11H2,1-4H3,(H,25,31)(H,24,28,30)/t14-,16-,17+,18-,20-,36-/m0/s1
    2.1.3 InChI Key
    FTMNZJASLMPPNW-MHFVGYLCSA-N
    2.1.4 Canonical SMILES
    CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=CC=C3)O)F
    2.1.5 Isomeric SMILES
    CC1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@H]([C@@H](O2)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3)O)F
    2.2 Other Identifiers
    2.2.1 UNII
    77AP23J0GH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ati-2173

    2. At-2173

    3. 1951476-79-1

    4. Unii-77ap23j0gh

    5. L-alanine, N-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl Ester, 5'-ester With 1-(2-deoxy-2-fluoro-.beta.-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

    6. L-alanine, N-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl Ester, 5'-ester With 1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

    2.4 Create Date
    2020-08-12
    3 Chemical and Physical Properties
    Molecular Weight 529.5 g/mol
    Molecular Formula C22H29FN3O9P
    XLogP31.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count11
    Exact Mass529.16254467 g/mol
    Monoisotopic Mass529.16254467 g/mol
    Topological Polar Surface Area153 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity911
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1