General Information of the Compound
| Compound ID |
CP0399646
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C24H32N10O6
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| Molecular Weight |
556.584
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(cc3)[N+]([O-])=O)nc12
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| InChI |
InChI=1S/C24H32N10O6/c1-2-26-22(37)19-17(35)18(36)23(40-19)33-13-28-16-20(25)29-24(30-21(16)33)27-7-8-31-9-11-32(12-10-31)14-3-5-15(6-4-14)34(38)39/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,26,37)(H3,25,27,29,30)/t17-,18+,19-,23+/m0/s1
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| InChIKey |
LSZORRNSFRRABA-QPXQOZNCSA-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