CAS 66335-38-4

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16 Related Intermediates

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Chemistry

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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

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 Formula	C₉H₁₂FN₃O₄
Molecular Weight	245.21 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	245.08118403 g/mol
Monoisotopic Mass	245.08118403 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	411
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