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    CAS 696-07-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 696-07-1, 5-iodopyrimidine-2,4(1h,3h)-dione, 2,4(1h,3h)-pyrimidinedione, 5-iodo-, 5-iodo-1h-pyrimidine-2,4-dione, Uracil, 5-iodo-, 2,4-dihydroxy-5-iodopyrimidine
    Molecular Formula
    C4H3IN2O2
    Molecular Weight
    237.98  g/mol
    InChI Key
    KSNXJLQDQOIRIP-UHFFFAOYSA-N
    FDA UNII
    H59BRK500M
    5-Iodouracil is a halogenated pyrimidine analog containing an iodine atom linked to a pyrimidine ring. 5-Iodouracil (IU) gets incorporated into DNA. IU is a metabolite of idoxuridine (IUdR; 5-iododeoxyuridine) and the IUdR prodrug ropidoxuridine (IPdR).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-iodo-1H-pyrimidine-2,4-dione
    2.1.2 InChI
    InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
    2.1.3 InChI Key
    KSNXJLQDQOIRIP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C(=O)NC(=O)N1)I
    2.2 Other Identifiers
    2.2.1 UNII
    H59BRK500M
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-iodouracil, 123i-labeled

    2. 5-iodouracil, 125i-labeled

    3. 5-iodouracil, 128i-labeled

    4. 5-iodouracil, 131i-labeled

    5. 5-iodouracil, 2-(14)c, 125i-labeled

    2.3.2 Depositor-Supplied Synonyms

    1. 696-07-1

    2. 5-iodopyrimidine-2,4(1h,3h)-dione

    3. 2,4(1h,3h)-pyrimidinedione, 5-iodo-

    4. 5-iodo-1h-pyrimidine-2,4-dione

    5. Uracil, 5-iodo-

    6. 2,4-dihydroxy-5-iodopyrimidine

    7. 5-iodopyrimidine-2,4-diol

    8. 5-iodo Uracil

    9. 5-iodo-uracil

    10. Nsc 57848

    11. Chebi:43636

    12. Mfcd00006020

    13. Chembl1173

    14. H59brk500m

    15. Nsc57848

    16. Nsc-57848

    17. 5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

    18. Iur

    19. Einecs 211-788-2

    20. Uracil, 5-iodo- (van)

    21. Unii-h59brk500m

    22. Ai3-50390

    23. 5- Iodouracil

    24. 5-iodo-1,3-dihydropyrimidine-2,4-dione

    25. 5-iodouracil, 98%

    26. Wln: T6mvmvj Fi

    27. Epitope Id:138110

    28. Schembl7884

    29. Mls006011387

    30. Dtxsid3061009

    31. 2,3h)-pyrimidinedione, 5-iodo-

    32. Act06642

    33. Str02045

    34. Zinc1092752

    35. Bbl035414

    36. Bdbm50124203

    37. Stk577648

    38. Stk697694

    39. Stl415952

    40. 5-iodo-2,4(1h,3h)-pyrimidinedione

    41. Akos005203195

    42. Akos005503329

    43. Akos015963410

    44. Akos026732157

    45. 4-hydroxy-5-iodopyrimidin-2(1h)-one

    46. Cs-w001983

    47. Db03554

    48. Gs-6885

    49. Ps-4031

    50. 5-iodo-2,4-dihydroxypyrimidine

    51. 5-iodopyrimidine-2,4(1h, 3h)-dione

    52. 5-iodo-2,4(1h,3h)-pyrimidinedione #

    53. Ac-19702

    54. Smr002529992

    55. Sy015873

    56. Db-055306

    57. A9206

    58. Am20100652

    59. Ft-0620521

    60. I0219

    61. Sr-01000945135

    62. J-802152

    63. Sr-01000945135-1

    64. W-104615

    65. Q27094489

    66. Z1741968233

    67. N-(4-methoxybenzyl-n,n-dimethyl-n-2-pyridylethylenediaminemonohydrochloride

    68. 5909-21-7

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 237.98 g/mol
    Molecular Formula C4H3IN2O2
    XLogP30
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass237.92392 g/mol
    Monoisotopic Mass237.92392 g/mol
    Topological Polar Surface Area58.2 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity199
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1