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2D Structure
Also known as: Nm-404 i-131, 873438-88-1, 131i-nm-404, Clr 131, Clr-131, I-131-clr1404
Molecular Formula
C29H53INO4P
Molecular Weight
641.6  g/mol
InChI Key
ZOAIEFWMQLYMTF-YRKXUXMHSA-N
FDA UNII
R048696O9L

Iodine I 131 Iopofosine is a radioconjugate composed of iopofosine, a phospholipid ether analog, labeled with the radioactive isotope iodine I 131, with potential antineoplastic activity. Upon administration, iodine I 131 iopofosine selectively accumulates in and retains within tumor cells for a prolonged period of time due to the decreased activity of a phospholipase D (PLD) in tumor cells compared to normal cells, thereby delivering cytotoxic radiation specifically to tumor cells. PLD is an enzyme found in the cell membrane of normal cells that degrades phospholipids.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
2.1.2 InChI
InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30+4
2.1.3 InChI Key
ZOAIEFWMQLYMTF-YRKXUXMHSA-N
2.2 Other Identifiers
2.2.1 UNII
R048696O9L
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 131i-clr1404

2.3.2 Depositor-Supplied Synonyms

1. Nm-404 I-131

2. 873438-88-1

3. 131i-nm-404

4. Clr 131

5. Clr-131

6. I-131-clr1404

7. Iopofosine (131i)

8. R048696o9l

9. Iopofosine I 131

10. Clr131

11. Ethanaminium, 2-((hydroxy((18-(4-(iodo-131i)phenyl)octadecyl)oxy)phosphinyl)oxy)-n,n,n-trimethyl-, Inner Salt

12. 131i-clr1404

13. Clr-1404 I-131

14. 131i-nm404

15. 18-(p-(131i)-iodophenyl)octadecyl Phosphocholine

16. 2-((hydroxy((18-(4-(131i)iodophenyl)octadecyl)oxy)phosphinyl)oxy)-n,n,ntrimethylethanaminium Inner Salt

17. Refchem:201259

18. Iodine I 131 Iopofosine

19. Pdc Clr 131

20. I-131 Ple Analogue Clr1404

21. (131i)-clr1404

22. Clr 1404 I-131

23. ((131)i)nm404

24. Phospholipid Ether-drug Conjugate Clr 131

25. 18-(4-(131i)iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl Phosphate

26. Iopofosine I 131 [usan]

27. Unii-r048696o9l

28. 131i-nm 404

29. 18-(p-(i-131)-iodophenyl)octadecyl Phosphocholine

30. Who 11916

31. 18-(4-(131i)iodanylphenyl)octadecyl 2-(trimethylazaniumyl)ethyl Phosphate

32. Iopofosine I 131 (usan)

33. Iopofosina I 131

34. Orb1700833

35. Chembl4297495

36. Schembl29460687

37. Zoaiefwmqlymtf-yrkxuxmhsa-n

38. Iopofosine (131 I) [who-dd]

39. Akos040748156

40. Db15244

41. Iopofosine ((1)(3)(1)i) [inn]

42. D12224

43. T27048

44. Q27287590

45. 18-(p-(131i )-iodophenyl)octadecyl Phosphocholine

2.4 Create Date
2007-04-30
3 Chemical and Physical Properties
Molecular Weight 641.6 g/mol
Molecular Formula C29H53INO4P
XLogP39.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count24
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area58.6
Heavy Atom Count36
Formal Charge0
Complexity542
Isotope Atom Count1
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1