General Information of the Compound
| Compound ID |
CP0433028
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| Compound Name |
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C34H37N7O4
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| Molecular Weight |
607.715
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3ccccc3)nc12
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| InChI |
InChI=1S/C34H37N7O4/c1-2-35-32(44)29-27(42)28(43)33(45-29)41-21-38-26-30(39-34(40-31(26)41)36-19-18-22-12-6-3-7-13-22)37-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25,27-29,33,42-43H,2,18-20H2,1H3,(H,35,44)(H2,36,37,39,40)/t27-,28+,29-,33+/m0/s1
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| InChIKey |
LPUCXUCWIQBLNE-KCIBBDPESA-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