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    CAS 519032-08-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 519032-08-7, Methyl 2-(2-(((benzyloxy)carbonyl)amino)propan-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylate, Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate, Methyl 2-(1-{[(benzyloxy)carbonyl]amino}-1-methylethyl)-5,6-dihydroxypyrimidine-4-carboxylate, 4-pyrimidinecarboxylic acid, 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-, methyl ester, Methyl 5-hydroxy-4-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1h-pyrimidine-6-carboxylate
    Molecular Formula
    C17H19N3O6
    Molecular Weight
    361.3  g/mol
    InChI Key
    NIVUTAZNLHLBAN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1H-pyrimidine-4-carboxylate
    2.1.2 InChI
    InChI=1S/C17H19N3O6/c1-17(2,20-16(24)26-9-10-7-5-4-6-8-10)15-18-11(14(23)25-3)12(21)13(22)19-15/h4-8,21H,9H2,1-3H3,(H,20,24)(H,18,19,22)
    2.1.3 InChI Key
    NIVUTAZNLHLBAN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)OC)NC(=O)OCC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 519032-08-7

    2. Methyl 2-(2-(((benzyloxy)carbonyl)amino)propan-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylate

    3. Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate

    4. Methyl 2-(1-{[(benzyloxy)carbonyl]amino}-1-methylethyl)-5,6-dihydroxypyrimidine-4-carboxylate

    5. 4-pyrimidinecarboxylic Acid, 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-, Methyl Ester

    6. Methyl 5-hydroxy-4-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1h-pyrimidine-6-carboxylate

    7. 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[benzylcarbamoyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylic Acid

    8. 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[benzylcarbamoyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylic Acid Methyl Ester

    9. Methyl 5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)propan-2-yl]-1h-pyrimidine-4-carboxylate

    10. Methyl 2-(1-{[(benzyloxy) Carbonyl] Amino}-1-methylethyl)-5,6-dihydroxypyrimidine-4-carboxylate

    11. Methyl 2-(2-(((benzyloxy)carbonyl)amino)propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate

    12. Schembl1150858

    13. Schembl8267930

    14. Ammd00037

    15. Dtxsid10715719

    16. Bcp12474

    17. Mfcd12026362

    18. Zinc21299554

    19. Akos015839286

    20. Akos015899186

    21. Am85801

    22. Cs-w000544

    23. Ne-0215

    24. Sb55526

    25. 1100750-73-9

    26. Ac-25866

    27. Db-059966

    28. Ft-0666997

    29. Ft-0773639

    30. 032p087

    31. J-521800

    32. Methyl 2-(2-(((benzyloxy)(hydroxy)methylene)amino)propan-2-yl)-5,6-dihydroxypyrimidine-4-carboxylate

    33. Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy- 6-oxo-1,6-dihydropyrimidine-4-carboxylate

    34. Methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-6-oxo-3,6-dihydropyrimidine-4-carboxylate

    35. Methyl2-(2-(((benzyloxy)carbonyl)amino)propan-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylate

    2.3 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 361.3 g/mol
    Molecular Formula C17H19N3O6
    XLogP31.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass361.12738533 g/mol
    Monoisotopic Mass361.12738533 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity647
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1