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    CAS 165049-28-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 165049-28-5, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-l-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic acid, 1215090-73-5, C31h37n5o9s, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-l-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate
    Molecular Formula
    C31H37N5O9S
    Molecular Weight
    655.7  g/mol
    InChI Key
    UANBXQTVHOIGGQ-LMOVPXPDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C24H29N5O6.C7H8O3S/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
    2.1.3 InChI Key
    UANBXQTVHOIGGQ-LMOVPXPDSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N.CC1=CC=C(C=C1)S(=O)(=O)O
    2.1.5 Isomeric SMILES
    CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N.CC1=CC=C(C=C1)S(=O)(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 165049-28-5

    2. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-l-glutamic Acid 1,5-diethyl Ester 4-methylbenzenesulfonate

    3. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic Acid

    4. 1215090-73-5

    5. C31h37n5o9s

    6. N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-l-glutamic Acid 1,5-diethyl Ester 4-methylbenzenesulfonate

    7. Schembl207059

    8. Dtxsid80704872

    9. Bcp09339

    10. Mfcd12911689

    11. Akos015896978

    12. Ac-8121

    13. Ds-16382

    14. Cs-0151537

    15. A24994

    16. D70577

    17. (s)-diethyl2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate4-methylbenzenesulfonate

    18. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl-l-glutamic Acid Diethyl Ester P-toluenesulfonate Salt

    19. 4-methylbenzene-1-sulfonic Acid--diethyl N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-l-glutamate (1/1)

    20. Diethyl (2s)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic Acid

    21. N-(4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl)-l-glutamic Acid Diethyl Ester P-toluenesulfonic Acid Salt

    22. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-l-glutamic Acid Diethylester P-toluenesulfonic Acid Salt

    23. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic Acid Diethylester P-toluenesulfonic Acid Salt

    24. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic Acid,1,5-diethyl Ester 4-methylbenzenesulfonate(1:1)

    2.3 Create Date
    2019-01-17
    3 Chemical and Physical Properties
    Molecular Weight 655.7 g/mol
    Molecular Formula C31H37N5O9S
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count14
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area228
    Heavy Atom Count46
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2