General Information of the Compound
| Compound ID |
CP0452794
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C29H34N8O5
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| Molecular Weight |
574.642
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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(OCc2ccccc2)cc1
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| InChI |
InChI=1S/C29H34N8O5/c1-2-31-27(40)24-22(38)23(39)28(42-24)37-17-32-21-25(30)33-29(34-26(21)37)36-14-12-35(13-15-36)19-8-10-20(11-9-19)41-16-18-6-4-3-5-7-18/h3-11,17,22-24,28,38-39H,2,12-16H2,1H3,(H,31,40)(H2,30,33,34)/t22-,23+,24-,28+/m0/s1
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| InChIKey |
BMVQYTBZDSZAEL-NLJXWPIHSA-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