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    CAS 18835-59-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 18835-59-1, (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid dihydrate, 3,5-diiodotyrosine dihydrate, 312693-60-0, 3 5-diiodo-l-tyrosine dihydrate 98, (2s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid;dihydrate
    Molecular Formula
    C9H13I2NO5
    Molecular Weight
    469.01  g/mol
    InChI Key
    YWAGQOOMOOUEGY-KLXURFKVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid;dihydrate
    2.1.2 InChI
    InChI=1S/C9H9I2NO3.2H2O/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15;;/h1-2,7,13H,3,12H2,(H,14,15);2*1H2/t7-;;/m0../s1
    2.1.3 InChI Key
    YWAGQOOMOOUEGY-KLXURFKVSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N.O.O
    2.1.5 Isomeric SMILES
    C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N.O.O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 18835-59-1

    2. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid Dihydrate

    3. 3,5-diiodotyrosine Dihydrate

    4. 312693-60-0

    5. 3 5-diiodo-l-tyrosine Dihydrate 98

    6. (2s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid;dihydrate

    7. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)-propanoic Acid Dihydrate

    8. Mfcd00150275

    9. 2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic Acid Hydrate

    10. 3,5-dijodtyrosindihydrat

    11. L-tyrosine, 3,5-diiodo-, Hydrate (1:2)

    12. Schembl1741366

    13. Dtxsid501017673

    14. 3,5-diiodo-l-tyrosine Monohydrate

    15. (s)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoicaciddihydrate

    16. Ac8518

    17. S3958

    18. Akos015855413

    19. Akos015889879

    20. Am83106

    21. Ccg-269440

    22. Cs-w008437

    23. Hy-w008437

    24. 3,5-diiodo-4-hydroxy-beta-phenylalanine

    25. Ac-24049

    26. Ac-27044

    27. As-12549

    28. Db-128150

    29. D-3800

    30. A820157

    31. A880520

    32. J-012136

    33. 2-azaniumyl-3-(3,5-diiodo-4-oxido-phenyl)propanoate

    34. 3,5-diiodo-l-tyrosine Hydrate, 98% (dry Wt.), May Contain Up To Ca 10% Water (h-l-tyr(3,5-dii)-oh.2h2o)

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 469.01 g/mol
    Molecular Formula C9H13I2NO5
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass468.88832 g/mol
    Monoisotopic Mass468.88832 g/mol
    Topological Polar Surface Area85.6 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity227
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3