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(R, R) -Voriconazole

CAT: 0013-GTR19241548-01Size: 10 mgDry Ice: NoHazardous: No
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Description
Voriconazole (CAS 239807-03-5) is a broad-spectrum triazole antifungal agent used in research to study invasive fungal infections. It is applied in both in vitro susceptibility testing and in vivo models to investigate its pharmacokinetic variability and therapeutic efficacy against pathogens like Aspergillus and Candida.
CAS Number
239807-03-5
Field of Research
Pharmacology & Drug Discovery
Smiles
[C@@] ([C@H] (C) C=1C (F) =CN=CN1) (CN2C=NC=N2) (O) C3=C (F) C=C (F) C=C3
Molecular Formula
C16H14F3N5O
Molecular Weight
349.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Voriconazole, (R,R)-
CAS Number239807-03-5
PubChem CID42052021
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC16H14F3N5O
Molecular Weight349.31
XLogP1.5
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity448
SMILES
C[C@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16-/m1/s1
InChIKey
BCEHBSKCWLPMDN-QLJPJBMISA-N
Chemical Structure
2D Structure
2D structure of Voriconazole, (R,R)-
CAS: 239807-03-5
CID: 42052021
Formula: C16H14F3N5O
MW: 349.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.31
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass349.11504457
Monoisotopic Mass349.11504457
Topological Polar Surface Area76.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity448
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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