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CAS 161599-46-8

Chemistry, 7 End Use API, 13 Related Intermediates

Manufacturers/Suppliers

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Also known as: 161599-46-8, 5'-deoxy-2',3'-di-o-acetyl-5-fluorocytidine, Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate, Q6ktk8kqr2, [(2r,3r,4r,5r)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate, 2,3-di-o-acetyl-5-deoxy-5-fuluro-d-cytidine

Molecular Formula

C₁₃H₁₆FN₃O₆

Molecular Weight

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

4. Q6ktk8kqr2

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

6. 2,3-di-o-acetyl-5-deoxy-5-fuluro-d-cytidine

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

8. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-d-cytidine

9. 1-(2,3-di-o-acetyl-5-deoxy-beta-d-ribofuranosyl)-4-amino-5-fluoropyrimidin-2(1h)-one

10. Unii-q6ktk8kqr2

11. Mfcd07369302

12. C13h16fn3o6

13. 2'',3''-di-o-acetyl-5''-deoxy-5-fuluro-d-cytidine

14. Ec 605-260-4

15. Schembl935809

16. Dtxsid40167207

17. Act05300

18. Zinc19616026

19. Akos015966242

20. Gs-3732

21. 2,3-di-o-acetyl-5-deoxy-5-fluorocytidine

22. 2,3-di-o-acetyl-5-deoxy-5-fulurocytidine

23. 5-deoxy-2,3-di-o-acetyl-5-fluorocytidine

24. Cs-0158243

25. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-cytidine

26. 599d468

27. A810277

28. W-60381

29. Q63398171

30. (2r,3r,4r,5r)-2-(4-amino-5-fluoro-2-oxopyrimidin-1(2h)-yl)-5-methyl-tetrahydrofuran-3,4-diyl Diacetate

31. (2r,3r,4r,5r)-4-(acetyloxy)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl Acetate

2.4 Create Date

2006-10-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆FN₃O₆
Molecular Weight	329.28 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	329.10231340 g/mol
Monoisotopic Mass	329.10231340 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	605
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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2',3'-DI-O-Acetyl-5'-deoxy-5-fluorocytidine

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CAS Number

161599-46-8

End Use API

Capecitabine

About the Company

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company specializing in the development of innovative processes for the synthesis of a wide range of products. We also undertake custom pharmaceutical services and contract Research Synthesis. We are commited to create better quality of life by being at the forefront of research, manufacturing and marketing of high quality API'S.As a growing organization, we are aware that we can’t achieve our goals singly. We collaborate and work in unison with a large number of reputed and like-minded partners

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