General Information of the Compound
| Compound ID |
CP0453295
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((R)-3-hydroxyoct-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C22H32N6O5
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| Molecular Weight |
460.535
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| Canonical SMILES |
CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1
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| InChI |
InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16+,17-,18+,22-/m1/s1
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| InChIKey |
PWUXIWBJRPNBHD-BNVVKXJLSA-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