General Information of the Compound
| Compound ID |
CP0459773
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| Compound Name |
(2S,3S,4R,5R)-5-(2-(2-cyclohexenylethynyl)-6-(ethylamino)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C22H28N6O4
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| Molecular Weight |
440.504
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC1=CCCCC1
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| InChI |
InChI=1S/C22H28N6O4/c1-3-23-19-15-20(27-14(26-19)11-10-13-8-6-5-7-9-13)28(12-25-15)22-17(30)16(29)18(32-22)21(31)24-4-2/h8,12,16-18,22,29-30H,3-7,9H2,1-2H3,(H,24,31)(H,23,26,27)/t16-,17+,18-,22+/m0/s1
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| InChIKey |
HSLUHVXTOKBOAQ-RQXXJAGISA-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