General Information of the Compound
Compound ID
CP0312454
Compound Name
1-Cyclopentyl-3,7-dihydro-purine-2,6-dione
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Synonyms
1-Cyclopentyl-3,7-dihydro-purine-2,6-dione
BDBM50042198
CHEMBL302344
SCHEMBL2520260
cyclopentylxanthine
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Structure
Formula
C10H12N4O2
Molecular Weight
220.232
Canonical SMILES
O=c1[nH]c2nc[nH]c2c(=O)n1C1CCCC1
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InChI
InChI=1S/C10H12N4O2/c15-9-7-8(12-5-11-7)13-10(16)14(9)6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12)(H,13,16)
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InChIKey
IBCDFVYWAHQNAA-UHFFFAOYSA-N
Physicochemical Property
logP
0.528
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
83.54
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10998551
SID: 16058250
ChEMBL ID
CHEMBL302344
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01717, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5570 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 965 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-Cyclopentyl-3,7-dihydro-purine-2,6-dione )
Drug Name 1-Cyclopentyl-3,7-dihydro-purine-2,6-dione
Target(s)
Adenosine A3 receptor (ADORA3)
Inhibitor