General Information of the Compound
| Compound ID |
CP0399651
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| Compound Name |
ethyl 2-[4-[4-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]piperazin-1-yl]phenoxy]acetate
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| Structure |
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| Formula |
C26H34N8O7
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| Molecular Weight |
570.607
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCC(=O)OCC)cc1
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| InChI |
InChI=1S/C26H34N8O7/c1-3-28-24(38)21-19(36)20(37)25(41-21)34-14-29-18-22(27)30-26(31-23(18)34)33-11-9-32(10-12-33)15-5-7-16(8-6-15)40-13-17(35)39-4-2/h5-8,14,19-21,25,36-37H,3-4,9-13H2,1-2H3,(H,28,38)(H2,27,30,31)/t19-,20+,21-,25+/m0/s1
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| InChIKey |
GATMPFQLRGDCAR-UGCAPWQASA-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