General Information of the Compound
Compound ID
CP0456808
Compound Name
7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
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Synonyms
1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propenyl)-
61444-26-6
7-Allyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
7-Allyltheophylline
7-allyl-1,3-dimethylxanthine
AC1L2QUV
AC1Q3ZA3
BRN 0226015
CHEMBL24289
Cambridge id 6249500
ChemDiv2_003783
NC789Z71XR
NSC521015
SCHEMBL316279
Theophylline, 7-allyl-
UNII-NC789Z71XR
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Structure
Formula
C10H12N4O2
Molecular Weight
220.232
Canonical SMILES
Cn1c2ncn(CC=C)c2c(=O)n(C)c1=O
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InChI
InChI=1S/C10H12N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h4,6H,1,5H2,2-3H3
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InChIKey
ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
CAS
61444-26-6
Physicochemical Property
logP
-0.3803
Rotatable Bonds
2
Heavy Atom Count
16
Polar Areas
61.82
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 101446
SID: 15738567
ChEMBL ID
CHEMBL24289
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 = 9490 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione )
Drug Name 7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
Target(s)
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor