CAS 60239-18-1

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BUILDING BLOCK

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28 Related Intermediates

Chemistry

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Also known as: Dota, 60239-18-1, 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid, Dota acid, 1,4,7,10-dota, 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Molecular Formula

C₁₆H₂₈N₄O₈

Molecular Weight

404.42 g/mol

InChI Key

WDLRUFUQRNWCPK-UHFFFAOYSA-N

FDA UNII

1HTE449DGZ

1 2D Structure

CAS 60239-18-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2.1.2 InChI

InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

2.1.3 InChI Key

WDLRUFUQRNWCPK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

1HTE449DGZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,4,7,10-dota

2. 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic Acid

3. 1,4,7,10-tetraazacyclododecane--n,n',n'',n'''-tetraacetic Acid

4. 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

5. 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic Acid

6. Cudota

7. Dota

8. Dota Acid

2.3.2 Depositor-Supplied Synonyms

1. Dota

2. 60239-18-1

3. 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic Acid

4. Dota Acid

5. 1,4,7,10-dota

6. 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic Acid

7. 1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetic Acid

8. Chebi:61028

9. Dot-a

10. Mfcd00068657

11. Nsc-681107

12. 1hte449dgz

13. Mls001333612

14. Tetraxetan (usan)

15. Nsc681107

16. 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic Acid

17. 2,2',2',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic Acid

18. Smr000857276

19. Tetraxetan [usan]

20. Unii-1hte449dgz

21. Tetraxetanum

22. Gadoterate-meglumine

23. 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic-acid

24. Nsc 681107

25. Gadobutrol Impurity 9

26. Tetraxetan [inn]

27. Tetraxetan [usan:inn]

28. Dota [mi]

29. Epitope Id:146095

30. Tetraxetan [usp-rs]

31. Schembl18018

32. Cid_121841

33. Gtpl5538

34. Chembl1721515

35. Bdbm88700

36. Amy5853

37. Dtxsid60208984

38. Hms2236n04

39. Hms3373h02

40. Tetraxetan [usp Monograph]

41. Bcp13075

42. Zinc22059268

43. Akos015854210

44. Ncgc00246979-01

45. Ac-31772

46. As-19566

47. Nci60_028933

48. Sy057414

49. 3-(dimethyloctadecylammonio)propanesulfonate

50. Cs-0046228

51. Ft-0606756

52. T1875

53. D06092

54. F16414

55. A851290

56. Q161515

57. J-650232

58. 1,4,7,10-tetraazacylododeane-1,4,7,10-tetraacetic Acid

59. 1,4,7,10-tetraazacyclododecane N,n',n",n'"-tetraacetic Acid

60. 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic Acid

61. 1,4,7,10-tetraazacyclododecane-n,n',n', N'''-tetraacetic Acid

62. 1,4,7,10-tetraazacyclododecane-n,n'n'',n'''-tetraacetic Acid

63. 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic Acid, >=97.0% (chn)

64. 1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetic Acid, Min. 98% Dota

65. 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic Acid

66. 2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic Acid

67. 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₈N₄O₈
Molecular Weight	404.42 g/mol
XLogP3	-10.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	404.19071386 g/mol
Monoisotopic Mass	404.19071386 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	447
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Chelating Agents

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)

BUILDING BLOCK

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