General Information of the Compound
Compound ID
CP0512321
Compound Name
1,3-Diethylxanthine
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Synonyms
1,3-Diethyl-3,7-dihydro-purine-2,6-dione
1,3-Diethylxanthine
1,3-Diethylxantine
1,3-diethyl-1H-purine-2,6(3H,7H)-dione
1,3-diethyl-3,9-dihydro-1h-purine-2,6-dione
1,3-diethyl-7H-purine-2,6-dione
1,3-diethyl-xanthine
1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro- (9CI)
4550Q64O79
5169-95-9
AC1L2QSV
AC1Q6LGQ
AKOS030616954
BDBM82021
CAS_101420
CHEMBL416013
CTK8D7769
CTK8I9744
DTXSID40199644
GIMNFISWKTZFKJ-UHFFFAOYSA-N
NSC 515479
NSC-515479
NSC515479
NSC_101420
SC 2079
SCHEMBL515564
UNII-4550Q64O79
Xanthine, 1,3-diethyl- (8CI)
Xanthine,3-diethyl-
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Structure
Formula
C9H12N4O2
Molecular Weight
208.221
Canonical SMILES
CCn1c2nc[nH]c2c(=O)n(CC)c1=O
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InChI
InChI=1S/C9H12N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h5H,3-4H2,1-2H3,(H,10,11)
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InChIKey
GIMNFISWKTZFKJ-UHFFFAOYSA-N
CAS
5169-95-9
Physicochemical Property
logP
-0.0739
Rotatable Bonds
2
Heavy Atom Count
15
Polar Areas
72.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
15

"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: 101420
ChEMBL ID
CHEMBL416013
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 1770 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1,3-Diethyl-3,7-dihydro-purine-2,6-dione )
Drug Name 1,3-Diethyl-3,7-dihydro-purine-2,6-dione
Target(s)
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor
Adenosine A2b receptor (ADORA2B)
 Target Info 
Inhibitor
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor