General Information of the Compound
| Compound ID |
CP0442091
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R,S)-4-hydroxypent-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C19H26N6O5
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| Molecular Weight |
418.454
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCC(C)O
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| InChI |
InChI=1S/C19H26N6O5/c1-4-20-16-12-17(24-11(23-16)8-6-7-10(3)26)25(9-22-12)19-14(28)13(27)15(30-19)18(29)21-5-2/h9-10,13-15,19,26-28H,4-5,7H2,1-3H3,(H,21,29)(H,20,23,24)/t10?,13-,14+,15-,19+/m0/s1
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| InChIKey |
MZPCVKUJIVUKFS-WJESWFQVSA-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