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Chemistry

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Also known as: 2207-75-2, Oteracil potassium, Oxonic acid potassium salt, Allantoxanic acid potassium salt, Potassium azaorotate, Oxonic acid, potassium salt

Molecular Formula

C₄H₂KN₃O₄

Molecular Weight

195.17 g/mol

InChI Key

IAPCTXZQXAVYNG-UHFFFAOYSA-M

FDA UNII

4R7FFA00RX

Oteracil Potassium is the potassium salt of oxonate, an enzyme inhibitor that modulates 5- fluorouracil (5-FU) toxicity. Potassium oxonate inhibits orotate phosphoribosyltransferase, which catalyzes the conversion of 5-FU to its active or phosphorylated form, FUMP. Upon oral administration, Oxonate is selectively distributed to the intracellular sites of tissues lining the small intestines, producing localized inhibitory effects within the gastrointestinal tract. As a result, 5-FU associated gastrointestinal toxic effects are reduced and the incidence of diarrhea or mucositis is decreased in 5-FU related therapy.

1 2D Structure

Oteracil Potassium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;4,6-dioxo-1H-1,3,5-triazine-2-carboxylate

2.1.2 InChI

InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-1

2.1.3 InChI Key

IAPCTXZQXAVYNG-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1(=NC(=O)NC(=O)N1)C(=O)[O-].[K+]

2.2 Other Identifiers

2.2.1 UNII

4R7FFA00RX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2207-75-2

2. Oteracil Potassium

3. Oxonic Acid Potassium Salt

4. Allantoxanic Acid Potassium Salt

5. Potassium Azaorotate

6. Oxonic Acid, Potassium Salt

7. Potassium 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate

8. Oxonate

9. Potassium 2,6-dihydroxytriazinecarboxylate

10. Potassium 4,6-dihydroxy-1,3,5-triazine-2-carboxylate

11. Oxonate, Potassium

12. 4r7ffa00rx

13. Oxonic Acid (potassium Salt)

14. Chebi:80230

15. Mfcd00010565

16. Allantoxanic Acid, Potassium Salt

17. Allantoxanic Acid, Monopotassium Salt

18. Potassiumoxonate

19. Nsc28841

20. Nsc-28841

21. Potassium Allantoxanate

22. Ncgc00166236-01

23. 5-azaoroticacid,potassiumsalt

24. Potassium Otastat

25. 5-azaorotic Acid, Potassium Salt

26. Potassium 1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylate

27. Einecs 218-627-5

28. Nsc 28841

29. Potassium 4,6-dioxo-1h-1,3,5-triazine-2-carboxylate

30. Potassium S-triazine-2,4-dione-6-carboxylate

31. Unii-4r7ffa00rx

32. Dsstox_cid_26568

33. Dsstox_rid_81727

34. Dsstox_gsid_46568

35. Kox

36. Schembl339417

37. Oteracil Potassium[jan]

38. Chembl3184847

39. Dtxsid5046568

40. Oteracil Potassium [jan]

41. Act04739

42. Amy40569

43. Bcp06172

44. Oteracil Potassium [who-dd]

45. Tox21_112362

46. 1,4,5,6-tetrahydro-4,6-dioxo-s-triazine-2-carboxylic Acid, Potassium Salt

47. Akos006229816

48. Akos015961942

49. Akos015964230

50. Akos025116606

51. Ac-2039

52. 1,3,5-triazine-2-carboxylic Acid, 1,4,5,6-tetrahydro-4,6-dioxo-, Monopotassium Salt

53. S-1 Component Oteracil Potassium

54. As-13301

55. Hy-17511

56. Sy036250

57. Cas-2207-75-2

58. Teysuno Component Oteracil Potassium

59. Db-010118

60. Ft-0603597

61. O0164

62. Oteracil Potassium Component Of Teysuno

63. F14898

64. Q-100280

65. Q27149343

66. Potassium;4,6-dioxo-1h-1,3,5-triazine-2-carboxylate

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₄H₂KN₃O₄
Molecular Weight	195.17 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	194.96823704 g/mol
Monoisotopic Mass	194.96823704 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	274
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	2