General Information of the Compound
| Compound ID |
CP0485049
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| Compound Name |
(2R,3R,4R,5S)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
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| Structure |
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| Formula |
C18H24ClN5O3
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| Molecular Weight |
393.875
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| Canonical SMILES |
C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc12
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| InChI |
InChI=1S/C18H24ClN5O3/c1-18(26)14(25)12(6-19)27-17(18)24-8-22-13-15(20-7-21-16(13)24)23-11-5-9-2-3-10(11)4-9/h7-12,14,17,25-26H,2-6H2,1H3,(H,20,21,23)/t9?,10?,11?,12-,14-,17-,18-/m1/s1
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| InChIKey |
KJRVCYQOURUJNS-JCGITXMQSA-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