CAS 696-07-1

Chemistry, 2 End Use API

Chemistry
2 End Use API

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

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

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 Formula	C₄H₃IN₂O₂
Molecular Weight	237.98 g/mol
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	237.92392 g/mol
Monoisotopic Mass	237.92392 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1