General Information of the Compound
| Compound ID |
CP0354472
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| Compound Name |
(2R,3R,4S,5S)-2-[6-[di(cyclobutyl)methylamino]purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C21H31N5O3S
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| Molecular Weight |
433.578
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| Canonical SMILES |
CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12
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| InChI |
InChI=1S/C21H31N5O3S/c1-2-30-9-14-17(27)18(28)21(29-14)26-11-24-16-19(22-10-23-20(16)26)25-15(12-5-3-6-12)13-7-4-8-13/h10-15,17-18,21,27-28H,2-9H2,1H3,(H,22,23,25)/t14-,17-,18-,21-/m1/s1
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| InChIKey |
AGGLMBTXRADTOW-HAXDFEGKSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3