General Information of the Compound
| Compound ID |
CP0534813
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| Compound Name |
(2S,3S,4R,5R)-5-[6-[[(1R,2R)-2-(4-tert-butylphenoxy)cyclopentyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C27H36N6O5
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| Molecular Weight |
524.622
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3Oc3ccc(cc3)C(C)(C)C)ncnc12
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| InChI |
InChI=1S/C27H36N6O5/c1-5-28-25(36)22-20(34)21(35)26(38-22)33-14-31-19-23(29-13-30-24(19)33)32-17-7-6-8-18(17)37-16-11-9-15(10-12-16)27(2,3)4/h9-14,17-18,20-22,26,34-35H,5-8H2,1-4H3,(H,28,36)(H,29,30,32)/t17-,18-,20+,21-,22+,26-/m1/s1
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| InChIKey |
JVXGEBRJMNHODI-CVNFAVJWSA-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
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3