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Ravuconazole-d4

CAT: 0804-HY-14272S-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14272S-01Size:10 mg
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Description
Ravuconazole-d4 is the deuterium labeled Ravuconazole. Ravuconazole (BMS-207147) is an orally available triazoleantifungle agent that potently inhibits a wide range of fungi[1][2].
CAS Number
1329499-27-5
UNSPSC
12352005
Target
Fungal; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Applications
COVID-19-immunoregulation
Field of Research
Infection
Solubility
10 mM in DMSO
Smiles
[C@@]([C@@H](C)C1=NC(=CS1)C2=C(C(=C(C#N)C(=C2[2H])[2H])[2H])[2H])(CN3C=NC=N3)(O)C4=C(F)C=C(F)C=C4
Molecular Formula
C22H13D4F2N5OS
Molecular Weight
441.49
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Hata K, et al. In vitro and in vivo antifungal activities of ER-30346, a novel oral triazole with a broad antifungal spectrum.Antimicrob Agents Chemother. 1996 Oct;40 (10) :2237-42.|[3]Fung-Tomc JC, et al. In vitro activity of a new oral triazole, BMS-207147 (ER-30346) Antimicrob Agents Chemother. 1998 Feb;42 (2) :313-8.|[4]Hata K, et al. Efficacy of ER-30346, a novel oral triazole antifungal agent, in experimental models of aspergillosis, candidiasis, and cryptococcosis.Antimicrob Agents Chemother. 1996 Oct;40 (10) :2243-7.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Ravuconazole-d4
CAS Number1329499-27-5
PubChem CID71751989
IUPAC Name2,3,5,6-tetradeuterio-4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
Molecular FormulaC22H17F2N5OS
Molecular Weight441.5
XLogP3.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity657
SMILES
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])C2=CSC(=N2)[C@H](C)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)[2H]
InChI
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22?/m0/s1/i2D,3D,4D,5D
InChIKey
OPAHEYNNJWPQPX-TWYZKROBSA-N
Chemical Structure
2D Structure
2D structure of Ravuconazole-d4
CAS: 1329499-27-5
CID: 71751989
Formula: C22H17F2N5OS
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass441.13729466
Monoisotopic Mass441.13729466
Topological Polar Surface Area116 Ų
Heavy Atom Count31
Formal Charge0
Complexity657
Isotope Atom Count4
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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