General Information of the Compound
Compound ID
CP0457079
Compound Name
3-Isobutyl-1-(3-methyl-butyl)-3,7-dihydro-purine-2,6-dione
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Structure
Formula
C14H22N4O2
Molecular Weight
278.356
Canonical SMILES
CC(C)CCn1c(=O)n(CC(C)C)c2nc[nH]c2c1=O
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InChI
InChI=1S/C14H22N4O2/c1-9(2)5-6-17-13(19)11-12(16-8-15-11)18(14(17)20)7-10(3)4/h8-10H,5-7H2,1-4H3,(H,15,16)
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InChIKey
HRWQHFZQHIUCCC-UHFFFAOYSA-N
CAS
63908-26-9
Physicochemical Property
logP
1.5884
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
72.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 152034
ChEMBL ID
CHEMBL20613
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 6240 nM
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