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Propentofylline-d6

CAT: 0804-HY-107203S-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107203S-02Size:10 mg
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Description
Propentofylline-d6 (HWA 285-d6) is the deuterium labeled Propentofylline. Propentofylline is a xanthine-derivative that inhibits adenosine uptake and blocks phosphodiesterase activity. Propentofylline has neuroprotective, antiproliferative, and anti-inflammatory effects that improve cognition and dementia severity in patients with Alzheimer's disease or vascular dementia[1][2].
CAS Number
1216516-37-8
Product Name Alternative
HWA 285-d6
UNSPSC
12352005
Target
Isotope-Labeled Compounds; Phosphodiesterase (PDE)
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Inflammation/Immunology; Neurological Disease
Solubility
10 mM in DMSO
Smiles
C(CC)N1C2=C(N(C)C(=O)N(C(C(C(CC(C)=O)([2H])[2H])([2H])[2H])([2H])[2H])C2=O)N=C1
Molecular Formula
C15H16D6N4O3
Molecular Weight
312.40
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Hudlicka O, Komarek J, Wright AJ. The effect of a xanthine derivative, 1- (5' oxohexyl) -3-methyl-7-propylxanthine (HWA 285), on heart performance and regional blood flow in dogs and rabbits. Br J Pharmacol. 1981;72 (4) :723-730. |[3]Sweitzer S, De Leo J. Propentofylline: glial modulation, neuroprotection, and alleviation of chronic pain. Handb Exp Pharmacol. 2011; (200) :235-250.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Propentofylline-d6
CAS Number1216516-37-8
PubChem CID46782790
IUPAC Name1-(1,1,2,2,3,3-hexadeuterio-5-oxohexyl)-3-methyl-7-propylpurine-2,6-dione
Molecular FormulaC15H22N4O3
Molecular Weight312.40
XLogP0.7
Topological Polar Surface Area75.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count22
Formal Charge0
Complexity454
SMILES
[2H]C([2H])(CC(=O)C)C([2H])([2H])C([2H])([2H])N1C(=O)C2=C(N=CN2CCC)N(C1=O)C
InChI
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3/i5D2,6D2,9D2
InChIKey
RBQOQRRFDPXAGN-BHEAPFQRSA-N
Chemical Structure
2D Structure
2D structure of Propentofylline-d6
CAS: 1216516-37-8
CID: 46782790
Formula: C15H22N4O3
MW: 312.40
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.40
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass312.20685105
Monoisotopic Mass312.20685105
Topological Polar Surface Area75.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity454
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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