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Also known as: 149809-43-8, Ldy4qzp8pb, [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol
Molecular Formula
C21H21F2N3O4S
Molecular Weight
449.5  g/mol
InChI Key
DFWVLCJRFGIRAK-KKSFZXQISA-N
FDA UNII
LDY4QZP8PB

CAS 149809-43-8
1 2D Structure

CAS 149809-43-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
2.1.2 InChI
InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
2.1.3 InChI Key
DFWVLCJRFGIRAK-KKSFZXQISA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2C[C@](OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F
2.2 Other Identifiers
2.2.1 UNII
LDY4QZP8PB
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 149809-43-8

2. Ldy4qzp8pb

3. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate

4. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

5. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

6. 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

7. D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-

8. ((3r,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

9. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-1-ylmethyltetrahydrofuran-3-ylmethyl Ester

10. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-1-ylmethyltetrahydrofuran-3

11. D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-

12. 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

13. Unii-ldy4qzp8pb

14. Schembl12067228

15. Dtxsid70447488

16. (3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl P-toluenesulfonate

17. Cs-m2899

18. P-toluenesulfonic Acid (3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl Ester

19. Mfcd27920559

20. Zinc44460315

21. Akos025402355

22. Ac-8330

23. As-47912

24. Cid 10895629

25. 1-ylmethyltetrahydrofuran-3-ylmethyl Ester

26. D4537

27. F16788

28. J-501622

29. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-

30. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluoro Phenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

31. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl-4-methylbenzenesulfonate

32. {(3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate

33. 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[(4-methylbenzene-1-sulfonyl)oxy]methyl}-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

34. P-toluenesulfonic Acid [5-(2,4-difluorophenyl)-5beta-(1h-1,2,4-triazol-1-ylmethyl)tetrahydrofuran]-3beta-ylmethyl Ester

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 449.5 g/mol
Molecular Formula C21H21F2N3O4S
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass449.12208366 g/mol
Monoisotopic Mass449.12208366 g/mol
Topological Polar Surface Area91.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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