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CAS 161599-46-8
PharmaCompass
CAS 161599-46-8
Also known as: 161599-46-8, 5'-deoxy-2',3'-di-o-acetyl-5-fluorocytidine, Unii-q6ktk8kqr2, Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate, 2',3'-di-o-acetyl-5'-deoxy-5-fuluro-d-cytidine, Ak-44559
Molecular Formula
C13H16FN3O6
Molecular Weight
329.284  g/mol
InChI Key
NWJBWNIUGNXJGO-RPULLILYSA-N
FDA UNII
Q6KTK8KQR2

1 2D Structure

CAS 161599-46-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
2.1.2 InChI
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
2.1.3 InChI Key
NWJBWNIUGNXJGO-RPULLILYSA-N
2.1.4 Canonical SMILES
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
2.1.5 Isomeric SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
2.2 Other Identifiers
2.2.1 UNII
Q6KTK8KQR2
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 161599-46-8

2. 5'-deoxy-2',3'-di-o-acetyl-5-fluorocytidine

3. Unii-q6ktk8kqr2

4. Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate

5. 2',3'-di-o-acetyl-5'-deoxy-5-fuluro-d-cytidine

6. Ak-44559

7. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-d-cytidine

8. Pubchem10352

9. Q6ktk8kqr2

10. Ksc530s0b

11. Schembl935809

12. Cyt009

13. C13h16fn3o6

14. Ctk4d0900

15. Ks-00000kdj

16. Dtxsid40167207

17. Molport-019-903-956

18. Nwjbwniugnxjgo-rpullilysa-n

19. (2r,3r,4r,5r)-2-(4-amino-5-fluoro-2-oxopyrimidin-1(2h)-yl)-5-methyltetrahydrofuran-3,4-diyl Diacetate

20. (2r,3r,4s,5r)-2-(4-amino-5-fluoro-2-oxopyrimidin-1(2h)-yl)-5-methyltetrahydrofuran-3,4-diyl Diacetate

21. Act05300

22. Amx10129

23. Anw-45300

24. Cd0073

25. Mfcd07369302

26. Zinc19616026

27. Akos015966242

28. Cd-1718

29. Gs-3732

30. Rtr-006893

31. Aj-74029

32. An-12162

33. Cj-16209

34. Kb-67320

35. Sc-01477

36. Ab0005330

37. Ax8032161

38. St24032841

39. 5'-deoxy-5-fluoro-cytidine 2',3'-diacetate

40. M-9861

41. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-cytidine

42. 2,3-di-o-acetyl-5-deoxy-5-fuluro-d-cytidine

43. Cytidine,5'-deoxy-5-fluoro-, 2',3'-diacetate

44. 599d468

45. W-60381

46. 2/',3/'-di-o-acetyl-5/'-deoxy-5-fluorocytidine

47. 2', 3'-di-o-acetyl-5'-deoxy-5-fluoro-d-cytidine

48. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-d-cytidine

49. 1-(2,3-di-o-acetyl-5-deoxy-beta-d-ribofuranosyl)-4-amino-5-fluoropyrimidin-2(1h)-one

50. (2r,3r,4r,5r)-2-(4-amino-5-fluoro-2-oxopyrimidin-1(2h)-yl)-5-methyl-tetrahydrofuran-3,4-diyl Diacetate

51. (2r,3r,4r,5r)-4-(acetyloxy)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl Acetate

52. [(2r,3r,4r,5r)-4-acetoxy-5-(4-amino-5-fluoro-2-oxo-pyrimidin-1-yl)-2-methyl-tetrahydrofuran-3-yl] Acetate

53. [(2r,3r,4r,5r)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] Acetate

2.4 Create Date
2006-10-27
3 Chemical and Physical Properties
Molecular Weight 329.284 g/mol
Molecular Formula C13H16FN3O6
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass329.102 g/mol
Monoisotopic Mass329.102 g/mol
Topological Polar Surface Area121 A^2
Heavy Atom Count23
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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