General Information of the Compound
| Compound ID |
CP0438894
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| Compound Name |
(R)-benzyl 3-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-9H-purin-6-ylamino)pyrrolidine-1-carboxylate
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| Structure |
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| Formula |
C22H26N6O6
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| Molecular Weight |
470.486
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCN(C3)C(=O)OCc3ccccc3)ncnc12
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| InChI |
InChI=1S/C22H26N6O6/c29-9-15-17(30)18(31)21(34-15)28-12-25-16-19(23-11-24-20(16)28)26-14-6-7-27(8-14)22(32)33-10-13-4-2-1-3-5-13/h1-5,11-12,14-15,17-18,21,29-31H,6-10H2,(H,23,24,26)/t14-,15-,17-,18-,21-/m1/s1
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| InChIKey |
BYRYUAIUABUZCN-SQDDPSDBSA-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