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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

CAS 696-07-1
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

CAS 696-07-1

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

BUILDING BLOCK

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