CAS 817204-32-3

Chemistry, 1 End Use API, 18 Related Intermediates

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Also known as: 817204-32-3, Cytidine, n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'r)-, (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methylcytidine 3',5'-dibenzoate, (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-3',5'-dibenzoate cytidine, [(2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate, N4,3',5'-tri-o-benzoyl-2'-deoxy-2'-fluoro-2'-c-methylcytidine

Molecular Formula

C₃₁H₂₆FN₃O₇

Molecular Weight

571.6 g/mol

InChI Key

MXEQSUUFNWPUJH-RDWHIKKYSA-N

1 2D Structure

CAS 817204-32-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1

2.1.3 InChI Key

MXEQSUUFNWPUJH-RDWHIKKYSA-N

2.1.4 Canonical SMILES

CC1(C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F

2.1.5 Isomeric SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 817204-32-3

2. Cytidine, N-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'r)-

3. (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methylcytidine 3',5'-dibenzoate

4. (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-3',5'-dibenzoate Cytidine

5. [(2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl Benzoate

6. N4,3',5'-tri-o-benzoyl-2'-deoxy-2'-fluoro-2'-c-methylcytidine

7. Cytidine,n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-,3',5'-dibenzoate,(2'r)-

8. [(2r,3r,4r,5r)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methyloxolan-2-yl]methyl Benzoate

9. Mfcd23106344

10. C31h26fn3o7

11. Sofosbuvir Int 2

12. Schembl12202843

13. Ammd00044

14. Dtxsid901144030

15. Cs-m3033

16. Fd9071

17. Zinc97972384

18. Akos025290708

19. Am85920

20. Ds-7573

21. Pb38796

22. Cytidine, N-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate,(2'r)-

23. Ac-27671

24. A854796

25. 2'deoxy-2'fluoro-2'- Methyl-n-(phenylcarbonyl) Cytidine

26. (2r)-n-benzoyl-2-deoxy-2-fluoro-2-methylcytidine 3,5-dibenzoate

27. N,3'-o,5'-o-tribenzoyl-2'-fluoro-2'-c-methyl-2'-deoxycytidine

28. (2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-ylbenzoate

29. (2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1(2h)-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyltetrahydrofuran-3-yl Benzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₂₆FN₃O₇
Molecular Weight	571.6 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	571.17547834 g/mol
Monoisotopic Mass	571.17547834 g/mol
Topological Polar Surface Area	124 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1080
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