General Information of the Compound
| Compound ID |
CP0399664
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C27H39N9O6
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| Molecular Weight |
585.666
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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(OCCOC)cc3)nc12
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| InChI |
InChI=1S/C27H39N9O6/c1-3-29-25(39)22-20(37)21(38)26(42-22)36-16-31-19-23(28)32-27(33-24(19)36)30-8-9-34-10-12-35(13-11-34)17-4-6-18(7-5-17)41-15-14-40-2/h4-7,16,20-22,26,37-38H,3,8-15H2,1-2H3,(H,29,39)(H3,28,30,32,33)/t20-,21+,22-,26+/m0/s1
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| InChIKey |
UFKWKIGRCPIVAD-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