CAS 161599-46-8

DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

Virtual Booth

Contact Supplier

Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

5 Suppliers, 5 End Use APIs, 14 Related Intermediates

5 Suppliers
5 End Use APIs
14 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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