General Information of the Compound
| Compound ID |
CP0498139
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| Compound Name |
(2R,3R,4S,5R)-2-(6-amino-2-((S)-3-phenylbutoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
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| Structure |
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| Formula |
C20H25N5O5
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| Molecular Weight |
415.45
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| Canonical SMILES |
C[C@@H](CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
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| InChI |
InChI=1S/C20H25N5O5/c1-11(12-5-3-2-4-6-12)7-8-29-20-23-17(21)14-18(24-20)25(10-22-14)19-16(28)15(27)13(9-26)30-19/h2-6,10-11,13,15-16,19,26-28H,7-9H2,1H3,(H2,21,23,24)/t11-,13+,15+,16+,19+/m0/s1
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| InChIKey |
SMVWSEWROWANMH-KFAHYOAQSA-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