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Posaconazole Impurity 29

CAT: 0013-GTR19213469Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19213469Size:100 mg
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Description
This compound is a key synthetic intermediate in the production of posaconazole, a triazole antifungal agent. Research utilizes it in both in vitro and in vivo studies to investigate the synthesis and biological activity of posaconazole-derived molecules with potential anticancer properties.
CAS Number
149809-43-8
Field of Research
Pharmacology & Drug Discovery
Purity
98.77% (May vary between batches)
Solubility
DMSO:50 mg/mL (111.24 mM)
Smiles
Cc1ccc (cc1) S (=O) (=O) OC[C@@H]1CO[C@] (Cn2cncn2) (C1) c1ccc (F) cc1F
Molecular Formula
C21H21F2N3O4S
Molecular Weight
449.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

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
CAS Number149809-43-8
PubChem CID10895629
IUPAC Name[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.5
XLogP3.1
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity701
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
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
InChIKey
DFWVLCJRFGIRAK-KKSFZXQISA-N
Chemical Structure
2D Structure
2D structure of 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
CAS: 149809-43-8
CID: 10895629
Formula: C21H21F2N3O4S
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass449.12208366
Monoisotopic Mass449.12208366
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
Compound Is CanonicalizedYes

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