General Information of the Compound
| Compound ID |
CP0410249
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C35H46N8O5
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| Molecular Weight |
658.804
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(NC(=O)c4cc(cc(c4)C(C)(C)C)C(C)(C)C)cc3)nc12
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| InChI |
InChI=1S/C35H46N8O5/c1-8-37-31(47)27-25(44)26(45)32(48-27)43-18-39-24-28(36)41-33(42-29(24)43)38-14-13-19-9-11-23(12-10-19)40-30(46)20-15-21(34(2,3)4)17-22(16-20)35(5,6)7/h9-12,15-18,25-27,32,44-45H,8,13-14H2,1-7H3,(H,37,47)(H,40,46)(H3,36,38,41,42)/t25-,26+,27-,32+/m0/s1
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| InChIKey |
TXMBOCGCZJDFNZ-ACIRYHQQSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3