General Information of the Compound
| Compound ID |
CP0495149
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| Compound Name |
(2R,3R,4S,5R)-2-[6-[[(1R,2R)-2-(4-tert-butylphenoxy)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C25H33N5O5
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| Molecular Weight |
483.569
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| Canonical SMILES |
CC(C)(C)c1ccc(O[C@@H]2CCC[C@H]2Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
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| InChI |
InChI=1S/C25H33N5O5/c1-25(2,3)14-7-9-15(10-8-14)34-17-6-4-5-16(17)29-22-19-23(27-12-26-22)30(13-28-19)24-21(33)20(32)18(11-31)35-24/h7-10,12-13,16-18,20-21,24,31-33H,4-6,11H2,1-3H3,(H,26,27,29)/t16-,17-,18-,20-,21-,24-/m1/s1
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| InChIKey |
UUKIPCRYYDMZJF-LVNUPDNPSA-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: PT01717, Adenosine receptor A1