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    CAS 1034301-08-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1034301-08-0, Decitabine related compound b, [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate, (2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1(2h)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate, 1,3,5-triazin-2(1h)-one,4-amino-1-[3,5-bis-o-(4-chlorobenzoyl)-2-deoxy-b-d-erythro-pentofuranosyl]-, I9n2vg4lq6
    Molecular Formula
    C22H18Cl2N4O6
    Molecular Weight
    505.3  g/mol
    InChI Key
    TWEZWUPSUOJPMB-RCCFBDPRSA-N
    FDA UNII
    I9N2VG4LQ6
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
    2.1.2 InChI
    InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)/t16-,17+,18+/m0/s1
    2.1.3 InChI Key
    TWEZWUPSUOJPMB-RCCFBDPRSA-N
    2.1.4 Canonical SMILES
    C1C(C(OC1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
    2.1.5 Isomeric SMILES
    C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    I9N2VG4LQ6
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1034301-08-0

    2. Decitabine Related Compound B

    3. [(2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

    4. (2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1(2h)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate

    5. 1,3,5-triazin-2(1h)-one,4-amino-1-[3,5-bis-o-(4-chlorobenzoyl)-2-deoxy-b-d-erythro-pentofuranosyl]-

    6. I9n2vg4lq6

    7. Schembl2784753

    8. Zinc16954752

    9. Akos025401718

    10. Ac-24858

    11. Decitabine Related Compound B [usp Impurity]

    12. J-511241

    13. (2r,3s,5r)-5-(4-amino-2-oxo-1,3,5-triazin-1(2h)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl4-chlorobenzoate

    14. 4-amino-1-(3,5-di-o-(4-chlorobenzoyl)-2-deoxy-.beta.-d-ribofuranosyl)-1,3,5-triazin-2(1h)-one

    15. 4-amino-1-[3,5-di-o-(4-chloro-benzoyl)-2-deoxy-beta-d-ribofuranosyl]-1h-[1,3,5]triazin-2-one

    2.4 Create Date
    2010-05-03
    3 Chemical and Physical Properties
    Molecular Weight 505.3 g/mol
    Molecular Formula C22H18Cl2N4O6
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass504.0603397 g/mol
    Monoisotopic Mass504.0603397 g/mol
    Topological Polar Surface Area133 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity839
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1