General Information of the Compound
| Compound ID |
CP0488245
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| Compound Name |
(2R,3R,4S,5R)-2-[6-[[(1R,2R)-2-[(3-bromophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C22H26BrN5O5
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| Molecular Weight |
520.384
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3CCC[C@H]3OCc3cccc(Br)c3)ncnc12
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| InChI |
InChI=1S/C22H26BrN5O5/c23-13-4-1-3-12(7-13)9-32-15-6-2-5-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1,3-4,7,10-11,14-16,18-19,22,29-31H,2,5-6,8-9H2,(H,24,25,27)/t14-,15-,16-,18-,19-,22-/m1/s1
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| InChIKey |
SHAAKPNCJJAATO-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
Cell-based Assay
Protein ID: PT01717, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3