General Information of the Compound
| Compound ID |
CP0489298
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| Compound Name |
(1S,2R,4S)-2-[9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-7-aza-bicyclo[2.2.1]heptane-7-carboxylic acid 2-bromo-benzyl ester
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| Structure |
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| Formula |
C24H27BrN6O6
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| Molecular Weight |
575.42
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H]3C[C@@H]4CC[C@@H]3N4C(=O)OCc3ccccc3Br)ncnc12
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| InChI |
InChI=1S/C24H27BrN6O6/c25-14-4-2-1-3-12(14)9-36-24(35)31-13-5-6-16(31)15(7-13)29-21-18-22(27-10-26-21)30(11-28-18)23-20(34)19(33)17(8-32)37-23/h1-4,10-11,13,15-17,19-20,23,32-34H,5-9H2,(H,26,27,29)/t13-,15+,16-,17+,19+,20+,23+/m0/s1
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| InChIKey |
IZZJDWPOHUZREF-YXHKVSNWSA-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