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    Deuruxolitinib phosphate

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    2D Structure
    Also known as: Ctp-543 phosphate, C-21543 phosphate, D8-ruxolitinib phosphate, D8- ruxolitinib phosphate, 8vj43s4lcm, Deuruxolitinib phosphate [usan]
    Molecular Formula
    C17H21N6O4P
    Molecular Weight
    412.4  g/mol
    InChI Key
    JFMWPOCYMYGEDM-NTVOUFPTSA-N
    FDA UNII
    8VJ43S4LCM
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
    2.1.2 InChI
    InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1/i1D2,2D2,3D2,4D2;
    2.1.3 InChI Key
    JFMWPOCYMYGEDM-NTVOUFPTSA-N
    2.1.4 Canonical SMILES
    C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
    2.1.5 Isomeric SMILES
    [2H]C1(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)[2H].OP(=O)(O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8VJ43S4LCM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ctp-543 Phosphate

    2. C-21543 Phosphate

    3. D8-ruxolitinib Phosphate

    4. D8- Ruxolitinib Phosphate

    5. 8vj43s4lcm

    6. Deuruxolitinib Phosphate [usan]

    7. 2147706-60-1

    8. Deuruxolitinib Phosphate (usan)

    9. (3r)-3-(2,2,3,3,4,4,5,5-d8)cyclopentyl-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)propanenitrile Phosphate (1:1)

    10. Leqselvi (tn)

    11. Unii-8vj43s4lcm

    12. Chembl4594382

    13. D11867

    14. 1h-pyrazole-1-propanenitrile, .beta.-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (.beta.r)-, Phosphate

    15. 1h-pyrazole-1-propanenitrile, Beta-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7hpyrrolo(2,3-d)pyrimidin-4-yl)-, (betar)-, Phosphate (1:1)

    2.4 Create Date
    2020-08-20
    3 Chemical and Physical Properties
    Molecular Weight 412.4 g/mol
    Molecular Formula C17H21N6O4P
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area161
    Heavy Atom Count28
    Formal Charge0
    Complexity503
    Isotope Atom Count8
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2