General Information of the Compound
Compound ID
CP0498672
Compound Name
1,3-Dipropyl-3,7-dihydro-purine-2,6-dione
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Synonyms
1,3-Dipropyl-1H-purine-2,6(3H,7H)-dione
1,3-Dipropyl-3,7-dihydro-purine-2,6-dione
1,3-Dipropylxanthine
1,3-di-n-propylxanthine
1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione
1,3-dipropyl-7H-purine-2,6-dione
1,3-dipropyl-xanthine
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dipropyl-
31542-62-8
AC1L53IX
AC1Q6LGS
BDBM50227331
BDBM82032
CHEMBL157655
CTK4G7324
DTXSID00185447
GTPL427
MJVIGUCNSRXAFO-UHFFFAOYSA-N
PDSP1_000328
PDSP1_000983
PDSP2_000967
PDSP2_001217
SCHEMBL515771
UNII-Z02T66W92D
Z02T66W92D
ZINC4654890
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Structure
Formula
C11H16N4O2
Molecular Weight
236.275
Canonical SMILES
CCCn1c2nc[nH]c2c(=O)n(CCC)c1=O
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InChI
InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
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InChIKey
MJVIGUCNSRXAFO-UHFFFAOYSA-N
CAS
31542-62-8
Physicochemical Property
logP
0.7063
Rotatable Bonds
4
Heavy Atom Count
17
Polar Areas
72.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 169317
SID: 15366420
ChEMBL ID
CHEMBL157655
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 = 1110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1,3-Dipropyl-3,7-dihydro-purine-2,6-dione )
Drug Name 1,3-Dipropyl-3,7-dihydro-purine-2,6-dione
Target(s)
Adenosine A2b receptor (ADORA2B)
 Target Info 
Inhibitor
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor