General Information of the Compound
| Compound ID |
CP0432710
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| Compound Name |
(R,S)-methyl 3-(3-(6-(ethylamino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-9H-purin-2-yl)-1-hydroxyprop-2-ynyl)benzoate
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| Structure |
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| Formula |
C25H28N6O7
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| Molecular Weight |
524.534
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)c1cccc(c1)C(=O)OC
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| InChI |
InChI=1S/C25H28N6O7/c1-4-26-21-17-22(31(12-28-17)24-19(34)18(33)20(38-24)23(35)27-5-2)30-16(29-21)10-9-15(32)13-7-6-8-14(11-13)25(36)37-3/h6-8,11-12,15,18-20,24,32-34H,4-5H2,1-3H3,(H,27,35)(H,26,29,30)/t15?,18-,19+,20-,24+/m0/s1
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| InChIKey |
QHIQMROZSSKKAH-NICAYJAGSA-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