General Information of the Compound
| Compound ID |
CP0148609
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| Compound Name |
9-(3-bromophenyl)-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 |
C18H16BrN5O2
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| Molecular Weight |
414.263
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| Canonical SMILES |
Cn1c2nc3N(CCCn3c2c(=O)n(CC#C)c1=O)c1cccc(Br)c1
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| InChI |
InChI=1S/C18H16BrN5O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)13-7-4-6-12(19)11-13/h1,4,6-7,11H,5,8-10H2,2H3
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| InChIKey |
QCNBBPGRAQMBJB-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