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    Acelarin

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 840506-29-8, Nuc-1031, Fosgemcitabine palabenamide, p(rs)-, Xcl1k2t28k, Cpf-31, Benzyl (2s)-2-[[[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
    Molecular Formula
    C25H27F2N4O8P
    Molecular Weight
    580.5  g/mol
    InChI Key
    NHTKGYOMICWFQZ-KKQYNPQSSA-N
    FDA UNII
    XCL1K2T28K
    NUC-1031 is under investigation in clinical trial NCT03610100 (Acelarin First Line Randomised Pancreatic Study).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1
    2.1.3 InChI Key
    NHTKGYOMICWFQZ-KKQYNPQSSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    XCL1K2T28K
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Nuc-1031

    2.3.2 Depositor-Supplied Synonyms

    1. 840506-29-8

    2. Nuc-1031

    3. Fosgemcitabine Palabenamide, P(rs)-

    4. Xcl1k2t28k

    5. Cpf-31

    6. Benzyl (2s)-2-[[[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

    7. L-alanine, N-(2'-deoxy-2',2'-difluoro-p-phenyl-5'-cytidylyl)-, Phenylmethyl Ester

    8. Benzyl (2s)-2-((((2r,3r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-tetrahydrofuran-2-yl)methoxy-phenoxy-phosphoryl)amino)propanoate

    9. Gemictabine Protide

    10. Acelarinnuc1031

    11. Unii-xcl1k2t28k

    12. Acelarin (nuc-1031)

    13. Chembl3126004

    14. Schembl16769342

    15. Amy38903

    16. Ex-a4416

    17. S9649

    18. Cs-6147

    19. Db15057

    20. Hy-100885

    21. (2s)-benzyl 2-(((((2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

    22. Benzyl ((((2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-l-alaninate

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 580.5 g/mol
    Molecular Formula C25H27F2N4O8P
    XLogP31.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count12
    Exact Mass580.15345715 g/mol
    Monoisotopic Mass580.15345715 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1