General Information of the Compound
| Compound ID |
CP0381109
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-(ethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C21H21N5O2
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| Molecular Weight |
375.432
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| Canonical SMILES |
CCNc1nc(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/C21H21N5O2/c1-2-22-20-16-21(25-15(24-20)9-8-12-6-4-3-5-7-12)26(11-23-16)17-13-10-14(13)18(27)19(17)28/h3-7,11,13-14,17-19,27-28H,2,10H2,1H3,(H,22,24,25)/t13-,14+,17+,18+,19-/m0/s1
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| InChIKey |
ZLBANYBSLCWBMC-MFVLPEOLSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3