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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

CAS 66335-38-4
1 2D Structure

CAS 66335-38-4

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

BUILDING BLOCK

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