General Information of the Compound
| Compound ID |
CP0448382
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| Compound Name |
2-[4-[2,6-dioxo-1,3-bis(prop-2-enyl)-7H-purin-8-yl]phenoxy]acetic acid
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| Structure |
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| Formula |
C19H18N4O5
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| Molecular Weight |
382.376
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| Canonical SMILES |
OC(=O)COc1ccc(cc1)-c1nc2n(CC=C)c(=O)n(CC=C)c(=O)c2[nH]1
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| InChI |
InChI=1S/C19H18N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h3-8H,1-2,9-11H2,(H,20,21)(H,24,25)
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| InChIKey |
CZKQVHBXRSZWAF-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