General Information of the Compound
| Compound ID |
CP0399789
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C22H27FN8O4
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| Molecular Weight |
486.508
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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(F)cc1
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| InChI |
InChI=1S/C22H27FN8O4/c1-2-25-20(34)17-15(32)16(33)21(35-17)31-11-26-14-18(24)27-22(28-19(14)31)30-9-7-29(8-10-30)13-5-3-12(23)4-6-13/h3-6,11,15-17,21,32-33H,2,7-10H2,1H3,(H,25,34)(H2,24,27,28)/t15-,16+,17-,21+/m0/s1
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| InChIKey |
QZSNGWNKFCNGLP-GRXQJBFDSA-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