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Paraxanthine-d6

CAT: 0804-HY-W016498S-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-W016498S-01Size:500 µg
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Description
Paraxanthine-d6 is the deuterium labeled Paraxanthine. Paraxanthine, a caffeine metabolite, provides protection against Dopaminergic cell death via stimulation of Ryanodine Receptor Channels.
CAS Number
117490-41-2
UNSPSC
12352005
Hazard Statement
H302
Target
Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Neurological Disease
Purity
99.0
Solubility
DMSO : 10 mg/mL (ultrasonic)
Smiles
O=C1C2=C(N=CN2C([2H])([2H])[2H])NC(N1C([2H])([2H])[2H])=O
Molecular Formula
C7H2D6N4O2
Molecular Weight
186.20
Precautions
P264-P270-P330-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Guerreiro S, et al. Paraxanthine, the primary metabolite of caffeine, provides protection against dopaminergic cell death via stimulation of ryanodine receptor channels. Mol Pharmacol. 2008 Oct;74 (4) :980-9.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

1,7-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS Number117490-41-2
PubChem CID53442229
IUPAC Name1,7-bis(trideuteriomethyl)-3H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight186.20
XLogP-0.2
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity267
SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2)C([2H])([2H])[2H]
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i1D3,2D3
InChIKey
QUNWUDVFRNGTCO-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of 1,7-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 117490-41-2
CID: 53442229
Formula: C7H8N4O2
MW: 186.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.20
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass186.10238599
Monoisotopic Mass186.10238599
Topological Polar Surface Area67.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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