General Information of the Compound
| Compound ID |
CP0176304
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| Compound Name |
9-[2-(4-methoxyphenyl)ethyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C21H23N5O3
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| Molecular Weight |
393.447
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| Canonical SMILES |
COc1ccc(CCN2CCCn3c2nc2n(C)c(=O)n(CC#C)c(=O)c32)cc1
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| InChI |
InChI=1S/C21H23N5O3/c1-4-11-26-19(27)17-18(23(2)21(26)28)22-20-24(12-5-13-25(17)20)14-10-15-6-8-16(29-3)9-7-15/h1,6-9H,5,10-14H2,2-3H3
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| InChIKey |
POSAETBGNVHIOB-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: PT01279, Adenosine receptor A3