General Information of the Compound
| Compound ID |
CP0488420
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-(3-methoxyphenoxy)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
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| Structure |
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| Formula |
C22H27N5O6
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| Molecular Weight |
457.487
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| Canonical SMILES |
COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
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| InChI |
InChI=1S/C22H27N5O6/c1-31-12-4-2-5-13(8-12)32-15-7-3-6-14(15)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)33-22/h2,4-5,8,10-11,14-16,18-19,22,28-30H,3,6-7,9H2,1H3,(H,23,24,26)/t14-,15-,16-,18-,19-,22-/m1/s1
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| InChIKey |
BXIXAVMJHWVWHC-NKYRPOHVSA-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: PT01717, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a