General Information of the Compound
| Compound ID |
CP0394486
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| Compound Name |
(2S,3S,4R,5R)-5-(6-(4-(2-(benzylamino)-2-oxoethoxy)phenylamino)-2-chloro-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
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| Structure |
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| Formula |
C27H28ClN7O6
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| Molecular Weight |
582.017
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)NCc4ccccc4)cc3)nc(Cl)nc12
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| InChI |
InChI=1S/C27H28ClN7O6/c1-2-29-25(39)22-20(37)21(38)26(41-22)35-14-31-19-23(33-27(28)34-24(19)35)32-16-8-10-17(11-9-16)40-13-18(36)30-12-15-6-4-3-5-7-15/h3-11,14,20-22,26,37-38H,2,12-13H2,1H3,(H,29,39)(H,30,36)(H,32,33,34)/t20-,21+,22-,26+/m0/s1
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| InChIKey |
ATRINTVTJKPKBJ-IMIIHFCZSA-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