General Information of the Compound
| Compound ID |
CP0398710
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| Compound Name |
1,3-dibutyl-9-[2-[4-[2-(diethylamino)ethoxy]phenyl]ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C30H46N6O3
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| Molecular Weight |
538.737
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| Canonical SMILES |
CCCCn1c2nc3N(CCc4ccc(OCCN(CC)CC)cc4)CCCn3c2c(=O)n(CCCC)c1=O
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| InChI |
InChI=1S/C30H46N6O3/c1-5-9-18-35-27-26(28(37)36(30(35)38)19-10-6-2)34-20-11-17-33(29(34)31-27)21-16-24-12-14-25(15-13-24)39-23-22-32(7-3)8-4/h12-15H,5-11,16-23H2,1-4H3
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| InChIKey |
PCGDFXCJWKWRNP-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT02131, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3