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Also known as: 1041-01-6, 3,5-diiodothyronine, l-, Diiodothyronine, O-(4-hydroxyphenyl)-3,5-diiodo-l-tyrosine, L-3,5-diiodothyronine, Diiodo-l-thyronine
Molecular Formula
C15H13I2NO4
Molecular Weight
525.08  g/mol
InChI Key
ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
FDA UNII
CAL3MRM51F

CAS 1041-01-6
1 2D Structure

CAS 1041-01-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
2.1.2 InChI
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
2.1.3 InChI Key
ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
2.1.5 Isomeric SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I
2.2 Other Identifiers
2.2.1 UNII
CAL3MRM51F
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3,5-diiodo-dl-thyronine

2. 3,5-diiodothyronine

3. 3,5-diiodothyronine, (dl)-isomer

4. 3,5-diiodothyronine, (l)-isomer

5. 3,5-t2

2.3.2 Depositor-Supplied Synonyms

1. 1041-01-6

2. 3,5-diiodothyronine, L-

3. Diiodothyronine

4. O-(4-hydroxyphenyl)-3,5-diiodo-l-tyrosine

5. L-3,5-diiodothyronine

6. Diiodo-l-thyronine

7. L-tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-

8. Cal3mrm51f

9. Chembl1877304

10. (2s)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic Acid

11. (s)-2-amino-3-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)propanoic Acid

12. Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-

13. Alanine, 3-(4-(p-hydroxyphenoxy)-3,5-diiodophenyl)-, L-

14. (2s)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic Acid (diiodothyronine)

15. 3,5-t2; Nsc 90469; (2s)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic Acid

16. L-t2

17. Unii-cal3mrm51f

18. Nsc 90469

19. 3,5-diiodothyronine (van)

20. Nsc-90469

21. (2s)-2-amino-3-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)propanoic Acid

22. Einecs 213-867-7

23. Liothyronine Impurity E

24. L-diiodothyronine

25. Spectrum5_001995

26. (+)-diiodothyronine

27. Schembl445767

28. 3-[4-(p-hydroxyphenoxy)-3,5-diiodophenyl]-l-alanine

29. Chebi:94696

30. Dtxsid801016529

31. Act06949

32. Zinc4258247

33. Bdbm50431468

34. Mfcd00064987

35. S6474

36. Akos015900357

37. 3,5-diiodo-l-thyronine (3,5-t2)

38. Ac-8874

39. Ds-2181

40. Ncgc00163110-01

41. O-(4-hydroxyphenyl)3,5-diiodo-l-tyrosine

42. D1119

43. 3,5-diiodothyronine L(+)-form [mi]

44. 3,5-diiodo-l-thyronine, Thyroid Hormone Analog

45. 041d016

46. A800898

47. Liothyronine Sodium Impurity E [ep Impurity]

48. Q-200349

49. Brd-k65411918-001-01-5

50. Levothyroxine Sodium Impurity E [ep Impurity]

51. Q27166500

52. (2s)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

53. 3,5-diiodo-l-thyronine, >=96.0% (calc. Based On Dry Substance, Nt)

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 525.08 g/mol
Molecular Formula C15H13I2NO4
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass524.89340 g/mol
Monoisotopic Mass524.89340 g/mol
Topological Polar Surface Area92.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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