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    Technical details about CAS 1335210-23-5, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1335210-23-5

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    2D Structure
    Also known as: 1335210-23-5, Dolutegravir intermediate-1, 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid, Mfcd28978322, 1-(2,2-dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic acid 2-methyl ester, Schembl2415069
    Molecular Formula
    C13H17NO8
    Molecular Weight
    315.28  g/mol
    InChI Key
    XAXGEECGULRZGN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H17NO8/c1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4/h5,8H,6H2,1-4H3,(H,16,17)
    2.1.3 InChI Key
    XAXGEECGULRZGN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(N(C=C(C1=O)C(=O)O)CC(OC)OC)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1335210-23-5

    2. Dolutegravir Intermediate-1

    3. 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic Acid

    4. Mfcd28978322

    5. 1-(2,2-dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic Acid 2-methyl Ester

    6. Schembl2415069

    7. Amy4343

    8. Bcp15319

    9. Akos027339716

    10. Zinc118844009

    11. 1-[2,2-bis(methyloxy)ethyl]-5-(methyloxy)-6-[(methyloxy)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxylic Acid

    12. Ac-30660

    13. Ds-12376

    14. Sy103843

    15. Db-121226

    16. Hy-100083

    17. Cs-0018060

    18. F11564

    19. A854814

    20. 1-(2,2-dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic Acid 2-methyl Este

    21. 1-(2,2-dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylicacid

    2.3 Create Date
    2011-10-31
    3 Chemical and Physical Properties
    Molecular Weight 315.28 g/mol
    Molecular Formula C13H17NO8
    XLogP30.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count8
    Exact Mass315.09541650 g/mol
    Monoisotopic Mass315.09541650 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity532
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1