CAS 162204-20-8

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Also known as: 162204-20-8, 5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine 2',3'-diacetate, 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n4-(pentoxycarbonxyl)cytidine, Gn7y8cg66k, [(2r,3r,4r,5r)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate, 5'-deoxy-5-fluoro-n-{(pentyloxy)carbonyl}cytidine 2',3'-diacetate

Molecular Formula

C₁₉H₂₆FN₃O₈

Molecular Weight

443.4 g/mol

InChI Key

WMJHGZFQHPCWQZ-GWBBYGMBSA-N

FDA UNII

GN7Y8CG66K

1 2D Structure

CAS 162204-20-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

2.1.2 InChI

InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1

2.1.3 InChI Key

WMJHGZFQHPCWQZ-GWBBYGMBSA-N

2.1.4 Canonical SMILES

CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)OC(=O)C)OC(=O)C

2.1.5 Isomeric SMILES

CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)OC(=O)C)OC(=O)C

2.2 Other Identifiers

2.2.1 UNII

GN7Y8CG66K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 162204-20-8

2. 5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine 2',3'-diacetate

3. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n4-(pentoxycarbonxyl)cytidine

4. Gn7y8cg66k

5. [(2r,3r,4r,5r)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] Acetate

6. 5'-deoxy-5-fluoro-n-{(pentyloxy)carbonyl}cytidine 2',3'-diacetate

7. 2', 3'-di-o-acetyl-5'-deoxy-5-fluoro-n4-(pentoxycarbonxyl)-cytidine

8. 5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine2',3'-diacetate

9. 5`-deoxy-5-fluore-n-[(pentoyloxy)carbonyl]cytidine 2`,3`-diacetate

10. Unii-gn7y8cg66k

11. 5'-deoxy-5-fluoro-n-((pentyloxy)carbonyl)cytidine 2',3'-diacetate

12. Mfcd07369303

13. Cytidine, 5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]-, 2',3'-diacetate

14. C19h26fn3o8

15. Cytidine, 5'-deoxy-5-fluoro-n-((pentyloxy)carbonyl)-, 2',3'-diacetate

16. Ec 700-593-2

17. Schembl285059

18. 5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]-cytidine 2',3'-diacetate

19. Dtxsid90167333

20. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n-((pentyloxy)carbonyl)cytidine

21. Zinc35569892

22. Akos015901455

23. Ac-23324

24. Ds-15519

25. Cs-0152130

26. D5787

27. F15184

28. 204d208

29. A846437

30. W-60378

31. Q27279188

32. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n-(pentyloxycarbonyl)cytidine

33. 5-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine 2,3-diacetate

34. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]-cytidine

35. 5''-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine 2'',3''-diacetate

36. 5\'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine 2\',3\'-diacetate

37. Carbamic Acid, (1-(2,3-di-o-acetyl-5-deoxy-.beta.-d-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-, Pentyl Ester

38. Pentyl [1-(2,3-di-o-acetyl-5-deoxy-beta-d-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate

2.4 Create Date

2010-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₆FN₃O₈
Molecular Weight	443.4 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	443.17039296 g/mol
Monoisotopic Mass	443.17039296 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	784
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