General Information of the Compound
| Compound ID |
CP0441884
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(6-hydroxyhex-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C20H28N6O5
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| Molecular Weight |
432.481
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCCO
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| InChI |
InChI=1S/C20H28N6O5/c1-3-21-17-13-18(25-12(24-17)9-7-5-6-8-10-27)26(11-23-13)20-15(29)14(28)16(31-20)19(30)22-4-2/h11,14-16,20,27-29H,3-6,8,10H2,1-2H3,(H,22,30)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
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| InChIKey |
MXKGVBYJIUTPDZ-KSVNGYGVSA-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