General Information of the Compound
| Compound ID |
CP0399649
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C25H34N8O6
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| Molecular Weight |
542.597
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N1CCN(CC1)c1ccc(OCCOC)cc1
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| InChI |
InChI=1S/C25H34N8O6/c1-3-27-23(36)20-18(34)19(35)24(39-20)33-14-28-17-21(26)29-25(30-22(17)33)32-10-8-31(9-11-32)15-4-6-16(7-5-15)38-13-12-37-2/h4-7,14,18-20,24,34-35H,3,8-13H2,1-2H3,(H,27,36)(H2,26,29,30)/t18-,19+,20-,24+/m0/s1
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| InChIKey |
DHSVSNGIGFVEQT-CMCWBKRRSA-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