General Information of the Compound
| Compound ID |
CP0381108
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C20H19N5O2
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| Molecular Weight |
361.405
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O)C#Cc1ccccc1
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| InChI |
InChI=1S/C20H19N5O2/c1-21-19-15-20(24-14(23-19)8-7-11-5-3-2-4-6-11)25(10-22-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,21,23,24)/t12-,13+,16+,17+,18-/m0/s1
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| InChIKey |
OYNJUFHNXILXDR-NFIDOXACSA-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: PT05020, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3