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    Islatravir

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Islatravir, 865363-93-5, Mk-8591, Efda, Islatravir [usan], 2'-deoxy-4'-c-ethynyl-2-fluoroadenosine
    Molecular Formula
    C12H12FN5O3
    Molecular Weight
    293.25  g/mol
    InChI Key
    IKKXOSBHLYMWAE-QRPMWFLTSA-N
    FDA UNII
    QPQ082R25D
    Islatravir is under investigation in clinical trial NCT04233216 (Doravirine/islatravir (DOR/ISL) in Heavily Treatment-experienced (HTE) Participants for Human Immunodeficiency Virus Type 1 (HIV-1) Infection (MK-8591A-019)).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
    2.1.2 InChI
    InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
    2.1.3 InChI Key
    IKKXOSBHLYMWAE-QRPMWFLTSA-N
    2.1.4 Canonical SMILES
    C#CC1(C(CC(O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
    2.1.5 Isomeric SMILES
    C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
    2.2 Other Identifiers
    2.2.1 UNII
    QPQ082R25D
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2'-deoxy-4'-ethynyl-2-fluoroadenosine

    2. Islatravir

    3. Mk-8591

    4. Mk8591

    2.3.2 Depositor-Supplied Synonyms

    1. Islatravir

    2. 865363-93-5

    3. Mk-8591

    4. Efda

    5. Islatravir [usan]

    6. 2'-deoxy-4'-c-ethynyl-2-fluoroadenosine

    7. (2r,3s,5r)-5-(6-amino-2-fluoro-9h-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol

    8. Qpq082r25d

    9. Adenosine, 2'-deoxy-4'-c-ethynyl-2-fluoro-

    10. Islatravir (usan)

    11. E2fda

    12. 2'-deoxy-4'-ethynyl-2-fluoroadenosine

    13. (2r,3s,5r)-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol

    14. 2f-eda

    15. E2-fda

    16. Islatravir [inn]

    17. Islatravir Anhydrous

    18. 4'ed2fa

    19. Mk-8591 (islatravir)

    20. Islatravir [who-dd]

    21. Unii-qpq082r25d

    22. Chembl517231

    23. Schembl2528556

    24. 4'-e-d2-fa

    25. Dtxsid601046407

    26. Mk8591

    27. Nsc787789

    28. Nsc-787789

    29. (2r,3s,5r)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

    30. Hy-104012

    31. Cs-0023675

    32. A51131

    33. D11432

    34. A848914

    35. 2'-deoxy-4'-c-ethynyl-2-fluoroadenosine;mk-8591

    36. Q24977417

    37. 9h-purin-6-amine, 9-(2-deoxy-4-c-ethynyl-.beta.-d-erythro-pentofuranosyl)-2-fluoro-

    2.4 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 293.25 g/mol
    Molecular Formula C12H12FN5O3
    XLogP3-0.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count3
    Exact Mass293.09241742 g/mol
    Monoisotopic Mass293.09241742 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity459
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Retroviral Agents

    Agents used to treat RETROVIRIDAE INFECTIONS. (See all compounds classified as Anti-Retroviral Agents.)

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

    Nucleic Acid Synthesis Inhibitors

    Compounds that inhibit cell production of DNA or RNA. (See all compounds classified as Nucleic Acid Synthesis Inhibitors.)

    Reverse Transcriptase Inhibitors

    Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template. (See all compounds classified as Reverse Transcriptase Inhibitors.)