General Information of the Compound
| Compound ID |
CP0393986
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| Compound Name |
(2S,3S,4R)-5-[6-[[4-(1-adamantylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C29H36N8O7S
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| Molecular Weight |
640.723
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| Canonical SMILES |
CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)ncnc12
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| InChI |
InChI=1S/C29H36N8O7S/c1-2-30-26(40)23-21(38)22(39)27(44-23)37-14-33-20-24(31-13-32-25(20)37)35-28(41)34-18-3-5-19(6-4-18)45(42,43)36-29-10-15-7-16(11-29)9-17(8-15)12-29/h3-6,13-17,21-23,27,36,38-39H,2,7-12H2,1H3,(H,30,40)(H2,31,32,34,35,41)/t15?,16?,17?,21-,22+,23-,27?,29?/m0/s1
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| InChIKey |
OUMPAQRQUCOGHW-UVJUEXBPSA-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