CAS 1041-01-6

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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

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 Formula	C₁₅H₁₃I₂NO₄
Molecular Weight	525.08 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	524.89340 g/mol
Monoisotopic Mass	524.89340 g/mol
Topological Polar Surface Area	92.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	365
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1