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Voriconazole N-Oxide

CAT: 0572-TRC-V760010-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V760010-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
618109-05-0
Synonyms
4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, 1-oxide, (αR,βS)-; UK 121265; Voriconazole N-oxide
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@@H](c1nc[n+]([O-])cc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
Molecular Formula
C16 H14 F3 N5 O2
Molecular Weight
365.31
InChI
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
Additionnal Information
IUPAC name: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Voriconazole N-Oxide

UK-121,265 is an alkylbenzene.

CAS Number618109-05-0
PubChem CID10044355
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular FormulaC16H14F3N5O2
Molecular Weight365.31
XLogP0.5
Topological Polar Surface Area89.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity479
SMILES
C[C@@H](C1=NC=[N+](C=C1F)[O-])[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKey
KPLFPLUCFPRUHU-MGPLVRAMSA-N
Chemical Structure
2D Structure
2D structure of Voriconazole N-Oxide
CAS: 618109-05-0
CID: 10044355
Formula: C16H14F3N5O2
MW: 365.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.31
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass365.10995919
Monoisotopic Mass365.10995919
Topological Polar Surface Area89.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity479
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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