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Posaconazole-d5

CAT: 0804-HY-17373S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17373S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Posaconazole-d5 is a deuterium-labeled form of Posaconazole. Posaconazole is a broad-spectrum, second generation, triazole compound with antifungal activity[1].
CAS Number
1217785-83-5
Product Name Alternative
SCH 56592-d5
UNSPSC
12352005
Target
Fungal; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Others
Applications
COVID-19-immunoregulation
Field of Research
Infection
Purity
99.14
Solubility
10 mM in DMSO|DMSO : 18.75mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
FC1=CC=C([C@@]2(CN3C=NC=N3)C[C@H](COC4=CC=C(N5CCN(C6=CC=C(N7C=NN([C@@H](C([2H])([2H])C([2H])([2H])[2H])[C@H](C)O)C7=O)C=C6)CC5)C=C4)CO2)C(F)=C1
Molecular Formula
C37H37D5F2N8O4
Molecular Weight
705.81
References & Citations
[1]Herbrecht R, et al. Management of systemic fungal infections: alternatives to itraconazole. J Antimicrob Chemother. 2005 Sep;56 Suppl 1:i39-i48.
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

Posaconazole-D5
CAS Number1217785-83-5
PubChem CID137628651
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-[(3S,4S)-1,1,1,2,2-pentadeuterio-4-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Molecular FormulaC37H42F2N8O4
Molecular Weight705.8
XLogP4.6
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count51
Formal Charge0
Complexity1170
SMILES
[2H]C([2H])([2H])C([2H])([2H])[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/i1D3,3D2
InChIKey
RAGOYPUPXAKGKH-XNZXKHRISA-N
Chemical Structure
2D Structure
2D structure of Posaconazole-D5
CAS: 1217785-83-5
CID: 137628651
Formula: C37H42F2N8O4
MW: 705.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight705.8
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass705.36109190
Monoisotopic Mass705.36109190
Topological Polar Surface Area112 Ų
Heavy Atom Count51
Formal Charge0
Complexity1170
Isotope Atom Count5
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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T12523-01Posaconazole-D5
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