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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Rabacfosadine, Gs-9219, 859209-74-8, Rabacfosadina, M39bo43j9w, Dtxsid10235245

Molecular Formula

C₂₁H₃₅N₈O₆P

Molecular Weight

526.5 g/mol

InChI Key

ANSPEDQTHURSFQ-KBPBESRZSA-N

FDA UNII

M39BO43J9W

has potent antineoplastic activity in dogs with spontaneous non-Hodgkin's lymphoma; structure in first source

1 2D Structure

Rabacfosadine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1

2.1.3 InChI Key

ANSPEDQTHURSFQ-KBPBESRZSA-N

2.2 Other Identifiers

2.2.1 UNII

M39BO43J9W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Rabacfosadine

2. Gs-9219

2.3.2 Depositor-Supplied Synonyms

1. Rabacfosadine

2. Gs-9219

3. 859209-74-8

4. Rabacfosadina

5. M39bo43j9w

6. Dtxsid10235245

7. Rabacfosadinum

8. Tanovea

9. Dtxcid10157736

10. Ethyl (2s)-2-((((2-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)ethoxy)methyl)((((2s)-1-ethoxy-1-oxopropan-2-yl)amino))phosphoryl)amino)propanoate

11. Refchem:58266

12. Gs 9219

13. Vdc-1101

14. Ethyl (2s)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2s)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

15. (2s,2's)-diethyl 2,2'-((((2-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)ethoxy)methyl)phosphoryl)bis(azanediyl))dipropanoate

16. Rabacfosadine [usan:inn]

17. Unii-m39bo43j9w

18. Vdc 1101

19. Rabacfosadine [mi]

20. Rabacfosadine [inn]

21. Rabacfosadine (usan/inn)

22. Rabacfosadine [usan]

23. Orb2281229

24. Schembl2734825

25. Chembl1823518

26. Schembl29379309

27. Rabacfosadine [green Book]

28. Mfcd23704866

29. Akos040742531

30. Cs-6590

31. Db12762

32. Da-67088

33. Diethyl N,n'-(((2-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)ethoxy)methyl)phosphonoyl)-di-l-alaninate

34. Gs 9219?

35. Hy-13640

36. Sy467837

37. Ns00072124

38. D10723

39. G14226

40. Q27283428

41. Diethyl (2s,2 Inverted Exclamation Mark S)-2,2 Inverted Exclamation Mark -[[[[2-[2-amino-6-(cyclopropylamino)-9h-purin-9-yl]ethoxy]methyl]phosphoryl]bis(azanediyl)]dipropanoate

42. Diethyl N,n'-(((2-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)ethoxy)methyl)phosphonoyl)di-l-alaninate

43. L-alanine, N,n'-(((2-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)ethoxy)methyl)phosphinylidene)bis-, 1,1'-ethyl Ester

44. L-alanine, N,n'-(((2-(2-amino-6-(cyclopropylamino)-9h-purin-9-yl)ethoxy)methyl)phosphinylidene)bis-, Diethyl Ester

2.4 Create Date

2007-04-30

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₅N₈O₆P
Molecular Weight	526.5 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	185
Heavy Atom Count	36
Formal Charge	0
Complexity	760
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1