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    RX 3117

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Rx-3117, 865838-26-2, Roducitabine, Rx3117, Tv-1360, Roducitabine [usan]
    Molecular Formula
    C10H12FN3O4
    Molecular Weight
    257.22  g/mol
    InChI Key
    QLLGKCJUPWYJON-HLTSFMKQSA-N
    FDA UNII
    0Z4A82I0JO
    Roducitabine is an orally available small molecule and nucleoside antimetabolite with potential antineoplastic activity. Upon administration, tRoducitabine is taken up by cells through a carrier-mediated transporter, phosphorylated by uridine cytidine kinase (UCK) and then further phosphorylated to its diphosphate (RX-DP) and triphosphate forms (RX-TP). The triphosphate form is incorporated into RNA and inhibits RNA synthesis. The diphosphate RX-DP is reduced by ribonucleotide reductase (RR) to dRX-DP; its triphosphate form (dRX-TP) is incorporated into DNA. In addition, RX-3117 also inhibits DNA methyltransferase 1 (DNMT1). This eventually leads to cell cycle arrest and the induction of apoptosis. UCK is the rate-limiting enzyme in the pyrimidine-nucleotide salvage pathway.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
    2.1.2 InChI
    InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1
    2.1.3 InChI Key
    QLLGKCJUPWYJON-HLTSFMKQSA-N
    2.1.4 Canonical SMILES
    C1=CN(C(=O)N=C1N)C2C(C(C(=C2F)CO)O)O
    2.1.5 Isomeric SMILES
    C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    0Z4A82I0JO
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Rx-3117

    2. Tv-1360

    2.3.2 Depositor-Supplied Synonyms

    1. Rx-3117

    2. 865838-26-2

    3. Roducitabine

    4. Rx3117

    5. Tv-1360

    6. Roducitabine [usan]

    7. Rx 3117

    8. 0z4a82i0jo

    9. 4-amino-1-[(1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one

    10. 1-[(1s,4r,5s)-2-fluoro-3-(hydroxymethyl)-4,5-dihydroxy-2-cyclopentenyl]cytosine

    11. 4-amino-1-((1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl)-2(1h)-pyrimidinone

    12. 4-amino-1-((1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)pyrimidin-2(1h)-one

    13. 4-amino-1-[(1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl]-2(1h)-pyrimidinone

    14. 4-amino-1-[(1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1,2-dihydropyrimidin-2-one

    15. 4-amino-1-((1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl)pyrimidin-2-one

    16. 4-amino-1-[(1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2(1h)-one

    17. Fluorocyclopentenyl Cytosine

    18. Fluorocyclopentenyl-cytosine

    19. Roducitabine [inn]

    20. Unii-0z4a82i0jo

    21. Schembl4409591

    22. Chembl2064455

    23. Chebi:147412

    24. Dtxsid101113297

    25. Ex-a4776

    26. Nsc785657

    27. Who 11374

    28. Zinc84651969

    29. Cs-3947

    30. Nsc-785657

    31. Ncgc00485875-01

    32. Ncgc00485875-02

    33. Ac-35336

    34. Hy-15228

    35. A900305

    36. S900007480

    37. 2(1h)-pyrimidinone, 4-amino-1-((1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl)-

    38. 4-amino-1-((1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl) Cyclopent-2-en-1-yl) Pyrimidin-2-one

    39. 4-amino-1-((1s,4r,5s)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)-cyclopent-2-en-1-yl)-pyrimidin-2(1h)-one

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 257.22 g/mol
    Molecular Formula C10H12FN3O4
    XLogP3-2.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass257.08118403 g/mol
    Monoisotopic Mass257.08118403 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity474
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1