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Isavuconazole-d4

CAT: 0804-HY-14273S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14273S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Isavuconazole-d4 (BAL-4815-d4) is a deuterium labeled Isavuconazole (BAL-4815) . Isavuconazole is a triazole proagent with antifungal activity against yeasts, molds, and dimorphic fungi[1].
CAS Number
1346598-58-0
Product Name Alternative
BAL-4815-d4; RO-0094815-d4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Cytochrome P450; Fungal
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Purity
99.88
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
FC1=CC=C(F)C=C1[C@](CN2C=NC=N2)(O)[C@@H](C)C3=NC(C4=C([2H])C([2H])=C(C#N)C([2H])=C4[2H])=CS3
Molecular Formula
C22H13D4F2N5OS
Molecular Weight
441.49
Precautions
H302, H315, H319, H335
References & Citations
[1]Livermore J, et al. Evaluation of the pharmacokinetics and clinical utility of isavuconazole for treatment of invasive fungal infections. Expert Opin Drug Metab Toxicol. 2012 Jun;8 (6) :759-65.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Isavuconazole-D4
CAS Number1346598-58-0
PubChem CID71749534
IUPAC Name2,3,5,6-tetradeuterio-4-[2-[(2R,3R)-3-(2,5-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=CC(=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)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1/i2D,3D,4D,5D
InChIKey
DDFOUSQFMYRUQK-KUXFOAEVSA-N
Chemical Structure
2D Structure
2D structure of Isavuconazole-D4
CAS: 1346598-58-0
CID: 71749534
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 Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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CS-O-16250Isavuconazole-d4
RM-I192368-01Isavuconazole-d4 (RR)
RM-I192344-01Isavuconazole D4 (RR SS)
B4826-5Isavuconazole

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