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CAS 162204-20-8
PharmaCompass
CAS 162204-20-8
Also known as: 162204-20-8, 5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]cytidine 2',3'-diacetate, Unii-gn7y8cg66k, 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n4-(pentoxycarbonxyl)cytidine, Ak-50702, 5'-deoxy-5-fluoro-n-{(pentyloxy)carbonyl}cytidine 2',3'-diacetate
Molecular Formula
C19H26FN3O8
Molecular Weight
443.428  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. Unii-gn7y8cg66k

4. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n4-(pentoxycarbonxyl)cytidine

5. Ak-50702

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

7. Gn7y8cg66k

8. Schembl285059

9. C19h26fn3o8

10. Ctk6e1553

11. Ks-00000otv

12. Dtxsid90167333

13. Molport-020-007-522

14. Wmjhgzfqhpcwqz-gwbbygmbsa-n

15. Amx10127

16. Mfcd07369303

17. Rw2429

18. Zinc35569892

19. Akos015901455

20. Rl02082

21. Ac-23324

22. Aj-91518

23. An-16744

24. Ds-15519

25. Sc-44937

26. Ax8213255

27. Ft-0666333

28. X1039

29. 204d208

30. W-60378

31. I14-14660

32. 2', 3'-di-o-acetyl-5'-deoxy-5-fluoro-n4-(pentoxycarbonxyl)-cytidine

33. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-n-[(pentyloxy)carbonyl]-cytidine

34. 2/',3/'-di-o-acetyl-5/'-deoxy-5-fluoro-n4-(pentyloxycarbonyl)cytidine

35. 2 Inverted Exclamation Mark ,3 Inverted Exclamation Mark -di-o-acetylcapecitabine

36. [(2r,3r,4r,5r)-4-acetoxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyl-tetrahydrofuran-3-yl] Acetate

37. [1-(2,3-di-o-acetyl-5-deoxy-

38. A-d-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]carbamic Acid Pentyl Ester

2.4 Create Date
2010-07-19
3 Chemical and Physical Properties
Molecular Weight 443.428 g/mol
Molecular Formula C19H26FN3O8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass443.17 g/mol
Monoisotopic Mass443.17 g/mol
Topological Polar Surface Area133 A^2
Heavy Atom Count31
Formal Charge0
Complexity784
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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