General Information of the Compound
| Compound ID |
CP0505419
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| Compound Name |
2-{[4-(cyanomethyl)phenyl]ethynyl}-N6-methoxyadenosine
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| Structure |
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| Formula |
C21H20N6O5
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| Molecular Weight |
436.428
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| Canonical SMILES |
CONc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccc(CC#N)cc1
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| InChI |
InChI=1S/C21H20N6O5/c1-31-26-19-16-20(27(11-23-16)21-18(30)17(29)14(10-28)32-21)25-15(24-19)7-6-12-2-4-13(5-3-12)8-9-22/h2-5,11,14,17-18,21,28-30H,8,10H2,1H3,(H,24,25,26)/t14-,17-,18-,21-/m1/s1
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| InChIKey |
VVTWSQHPMAGHEJ-HAXDFEGKSA-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