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Theophylline-d6

CAT: 0804-HY-B0809S-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0809S-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Theophylline-d6 is the deuterium labeled Theophylline. Theophylline is a nonselective phosphodiesterase (PDE) inhibitor, adenosine receptor blocker, and histone deacetylase (HDAC) activator.
CAS Number
117490-39-8
Product Name Alternative
1,3-Dimethylxanthine-d6; Theo-24-d6
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Adenosine Receptor; Autophagy; Endogenous Metabolite; Phosphodiesterase (PDE)
Type
Isotope-Labeled Compounds
Related Pathways
Autophagy; GPCR/G Protein; Metabolic Enzyme/Protease
Field of Research
Cancer
Purity
99.30
Solubility
10 mM in DMSO|DMF : ≥ 10mg/mL|DMSO : ≥ 10mg/mL|Ethanol : ≥ 1mg/mL
Smiles
O=C(N1C([2H])([2H])[2H])N(C([2H])([2H])[2H])C2=C(N=CN2)C1=O
Molecular Formula
C7H2D6N4O2
Molecular Weight
186.20
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Deree J, et al. Insights into the regulation of TNF-alpha production in human mononuclear cells: the effects of non-specific phosphodiesterase inhibition. Clinics (Sao Paulo) . 2008 Jun;63 (3) :321-8.|[3]Marques LJ, et al. Pentoxifylline inhibits TNF-alpha production from human alveolar macrophages. Am J Respir Crit Care Med. 1999 Feb;159 (2) :508-11.|[4]Daly JW, et al. Adenosine receptors: development of selective agonists and antagonists. Prog Clin Biol Res. 1987;230:41-63.
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

1,3-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS Number117490-39-8
PubChem CID16120411
IUPAC Name1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight186.20
XLogP0
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity267
SMILES
[2H]C([2H])([2H])N1C2=C(C(=O)N(C1=O)C([2H])([2H])[2H])NC=N2
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i1D3,2D3
InChIKey
ZFXYFBGIUFBOJW-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Bis((~2~H_3_)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 117490-39-8
CID: 16120411
Formula: C7H8N4O2
MW: 186.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.20
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass186.10238599
Monoisotopic Mass186.10238599
Topological Polar Surface Area69.3 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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Alternative Products

CatalogName
021693Theophylline-d6
AR-T04769-01Theophylline-Ethylenediamine EP Impurity G-d6 (Caffeine EP Impurity D-d6, Theobromine-d6)
N1442-5000Theophylline

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