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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

Iopofosine I-131

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 Formula	C₂₉H₅₃INO₄P
Molecular Weight	641.6 g/mol
XLogP3	9.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	24
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	58.6
Heavy Atom Count	36
Formal Charge	0
Complexity	542
Isotope Atom Count	1
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

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