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2D Structure
Also known as: 66335-38-4, Cytidine, 5'-deoxy-5-fluoro-, 5-fluoro-5'-deoxycytidine, 5'-dfcr, 4-amino-1-((2r,3r,4s,5r)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1h)-one, 5'-deoxy-5-fluoro cytidine
Molecular Formula
C9H12FN3O4
Molecular Weight
245.21  g/mol
InChI Key
YSNABXSEHNLERR-ZIYNGMLESA-N
FDA UNII
8RWB05I6ON

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
2.1.2 InChI
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
2.1.3 InChI Key
YSNABXSEHNLERR-ZIYNGMLESA-N
2.1.4 Canonical SMILES
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)O)O
2.1.5 Isomeric SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)O)O
2.2 Other Identifiers
2.2.1 UNII
8RWB05I6ON
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 5'-dfcr

2.3.2 Depositor-Supplied Synonyms

1. 66335-38-4

2. Cytidine, 5'-deoxy-5-fluoro-

3. 5-fluoro-5'-deoxycytidine

4. 5'-dfcr

5. 4-amino-1-((2r,3r,4s,5r)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1h)-one

6. 5'-deoxy-5-fluoro Cytidine

7. Cytidine, 5'-deoxy-5-fluoro

8. Capecitabine Related Compound A

9. 8rwb05i6on

10. Chebi:80627

11. 4-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one

12. Unii-8rwb05i6on

13. Mfcd07369278

14. Capecitabine Related Compound A [usp]

15. 5`-deoxy-5-fluorocytidine

16. Schembl331944

17. Chembl3244492

18. Dtxsid00216543

19. Zinc21302830

20. Akos015840076

21. Akos015896907

22. Ac-4244

23. Cs-w010254

24. As-15620

25. Capecitabine Related Compound A [usp-rs]

26. 335f384

27. Capecitabine Related Compound A [usp Impurity]

28. Q27149675

29. 4-amino-1-(5-deoxy-beta-d-ribofuranosyl)-5-fluoropyrimidin-2(1h)-one (5'-deoxy-5-fluorocytidine)

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 245.21 g/mol
Molecular Formula C9H12FN3O4
XLogP3-1.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass245.08118403 g/mol
Monoisotopic Mass245.08118403 g/mol
Topological Polar Surface Area108 Ų
Heavy Atom Count17
Formal Charge0
Complexity411
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1