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Posaconazole (Standard)

CAT: 0804-HY-17373R-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17373R-01Size:5 mg
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Description
Posaconazole (Standard) is the analytical standard of Posaconazole. This product is intended for research and analytical applications. Posaconazole is a broad-spectrum, second generation, triazole compound with antifungal activity.
CAS Number
171228-49-2
Product Name Alternative
SCH 56592 (Standard)
UNSPSC
12352005
Target
Fungal; Parasite; Reference Standards
Type
Reference Standards
Related Pathways
Anti-infection; Others
Applications
COVID-19-immunoregulation
Field of Research
Infection; Cancer
Assay Protocol
https://www.medchemexpress.com/posaconazole-standard.html
Purity
99.84
Smiles
FC1=CC=C([C@@]2(CN3C=NC=N3)C[C@H](COC4=CC=C(N5CCN(C6=CC=C(N7C=NN([C@@H](CC)[C@H](C)O)C7=O)C=C6)CC5)C=C4)CO2)C(F)=C1
Molecular Formula
C37H42F2N8O4
Molecular Weight
700.78
References & Citations
[1]Benaim G, et al. Amiodarone has intrinsic anti-Trypanosoma cruzi activity and acts synergistically with posaconazole. J Med Chem. 2006 Feb 9;49 (3) :892-9.|[2]Sabatelli F, et al. In vitro activities of posaconazole, fluconazole, itraconazole, voriconazole, and amphotericin B against a large collection of clinically important molds and yeasts. Antimicrob Agents Chemother. 2006 Jun;50 (6) :2009-15.|[3]Sansone-Parsons A, et al. Effect of a nutritional supplement on posaconazole pharmacokinetics following oral administration to healthy volunteers. Antimicrob Agents Chemother. 2006 May;50 (5) :1881-3.|[4]Veiga-Santos P, et al. Effects of amiodarone and posaconazole on the growth and ultrastructure of Trypanosoma cruzi. Int J Antimicrob Agents. 2012 Jul;40 (1) :61-71.|[5]Sun QN, et al. In vivo activity of posaconazole against Mucor spp. in an immunosuppressed-mouse model. Antimicrob Agents Chemother. 2002 Jul;46 (7) :2310-2.
Shipping Conditions
Room Temperature
Storage Conditions
4°C, sealed storage, away from light and moisture
Scientific Category
Reference Standards
Clinical Information
Launched

Chemical Information

Posaconazole

Posaconazole is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of oxolanes, an aromatic ether, a member of triazoles, an organofluorine compound, a N-arylpiperazine, a conazole antifungal drug and a triazole antifungal drug.

CAS Number171228-49-2
PubChem CID468595
IUPAC Name4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Molecular FormulaC37H42F2N8O4
Molecular Weight700.8
XLogP4.6
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count51
Formal Charge0
Complexity1170
SMILES
CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKey
RAGOYPUPXAKGKH-XAKZXMRKSA-N
Chemical Structure
2D Structure
2D structure of Posaconazole
CAS: 171228-49-2
CID: 468595
Formula: C37H42F2N8O4
MW: 700.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight700.8
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass700.32970817
Monoisotopic Mass700.32970817
Topological Polar Surface Area112 Ų
Heavy Atom Count51
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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