General Information of the Compound
| Compound ID |
CP0399501
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-(6-(4-(2-(4-morpholinophenylamino)-2-oxoethoxy)phenylamino)-9H-purin-9-yl)-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C30H34N8O7
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| Molecular Weight |
618.651
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccc(cc4)N4CCOCC4)cc3)ncnc12
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| InChI |
InChI=1S/C30H34N8O7/c1-2-31-29(42)26-24(40)25(41)30(45-26)38-17-34-23-27(32-16-33-28(23)38)36-19-5-9-21(10-6-19)44-15-22(39)35-18-3-7-20(8-4-18)37-11-13-43-14-12-37/h3-10,16-17,24-26,30,40-41H,2,11-15H2,1H3,(H,31,42)(H,35,39)(H,32,33,36)/t24-,25+,26-,30+/m0/s1
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| InChIKey |
MAIPEOCRMBVJIO-YRIIQKNPSA-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