General Information of the Compound
| Compound ID |
CP0408090
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(4-hydroxybut-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C18H24N6O5
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| Molecular Weight |
404.427
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCO
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| InChI |
InChI=1S/C18H24N6O5/c1-3-19-15-11-16(23-10(22-15)7-5-6-8-25)24(9-21-11)18-13(27)12(26)14(29-18)17(28)20-4-2/h9,12-14,18,25-27H,3-4,6,8H2,1-2H3,(H,20,28)(H,19,22,23)/t12-,13+,14-,18+/m0/s1
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| InChIKey |
ZKQWLDZBJGNXHZ-MOROJQBDSA-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