General Information of the Compound
| Compound ID |
CP0397632
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| Compound Name |
2-[4-(1,3-dibutyl-2,6-dioxo-7H-purin-8-yl)phenoxy]acetic acid
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| Structure |
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| Formula |
C21H26N4O5
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| Molecular Weight |
414.462
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| Canonical SMILES |
CCCCn1c2nc([nH]c2c(=O)n(CCCC)c1=O)-c1ccc(OCC(O)=O)cc1
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| InChI |
InChI=1S/C21H26N4O5/c1-3-5-11-24-19-17(20(28)25(21(24)29)12-6-4-2)22-18(23-19)14-7-9-15(10-8-14)30-13-16(26)27/h7-10H,3-6,11-13H2,1-2H3,(H,22,23)(H,26,27)
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| InChIKey |
XOJJNLCMZUFINT-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3