Home > Compound List > Compound details
102146-07-6 molecular structure
click picture or here to close

8-cyclopentyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 92978
Molecular Formular: C16H24N4O2
Molecular Mass: 304.38736
Monoisotopic Mass: 304.18992603
SMILES and InChIs

SMILES:
[nH]1c2c(nc1C1CCCC1)n(c(=O)n(c2=O)CCC)CCC
Canonical SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1
InChI:
InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKey:
FFBDFADSZUINTG-UHFFFAOYSA-N

Cite this record

CBID:92978 http://www.chembase.cn/molecule-92978.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-cyclopentyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
dipropylcyclopentylxanthine
8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione
Synonyms
1,3-Dipropyl-8-cyclopentylxanthine
PD 116,948
8-Cyclopentyl-1,3-dipropylxanthine
8-Cyclopentyl-3,9-dihydro-1,3-dipropyl-1H-purine-2,6-dione
DPCPX, PD 116,948
8-Cyclopentyl-1,3-dipropylxanthine
DPCPX
8-Cyclopentyl-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione
DPCPX, 1,3-Dipropyl-8-cyclopentylxanthine
8-CYCLOPENTYL-1,3-DIPROPYLXANTHINE
8-Cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CAS Number
102146-07-6
MDL Number
MFCD00055117
PubChem SID
162079676
24277697
PubChem CID
1329

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.012483  H Acceptors
H Donor LogD (pH = 5.5) 2.780168 
LogD (pH = 7.4) 2.69929  Log P 2.7813373 
Molar Refractivity 84.5216 cm3 Polarizability 31.777079 Å3
Polar Surface Area 69.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.1 M NaOH: soluble2 mg/mL expand Show data source
0.1N Sodium Hydroxide (2 mg/ml) expand Show data source
DMSO (3.6 mg/ml) expand Show data source
DMSO: >10 mg/mL expand Show data source
Ethanol (4 mg/ml) expand Show data source
ethanol: soluble4 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
white solid expand Show data source
White Solid expand Show data source
Melting Point
191-194°C expand Show data source
191-194°C expand Show data source
Absorption Wavelength
εmax/276 nm, ethanol 14,800 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant/Store at -20°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)rat ... Adora1(29290), Adora2a(25369), Adora2b(29316), Adora3(25370) expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02153745 external link
A1 adenosine receptor antagonist.
Apollo Scientific Ltd - OR9885T external link
A potent & selective A1-adenosine receptor antagonist, with a Ki of 0.46 nM for A1 receptors in rat whole-brain membranes.
Sigma Aldrich - C101 external link
Biochem/physiol Actions
Selective A1 adenosine receptor antagonist.
Toronto Research Chemicals - C988500 external link
DPCPX is a potent and very selective A1-adenosine receptor antagonist, with a Ki of 0.46 nM for A1 receptors in rat whole-brain membranes. Its 740-fold A1-selectivity is the highest reported for an adenosine antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gessi, S., et al.: Mol. Pharmacol., 67, 2137 (2005)
  • • Minor, T.R., et al.: Behav. Neurosci., 122, 1236 (2005)
  • • Gracia, E., et al.: J. Neurochem., 107, 161 (2005)
  • • Gessi, S., et al.: Biochem. Pharmacol., 75, 562 (2005)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle