General Information of the Compound
| Compound ID |
CP0507895
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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 tert-butyl ester
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| Structure |
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| Formula |
C21H30N6O6
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| Molecular Weight |
462.507
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| Canonical SMILES |
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C21H30N6O6/c1-21(2,3)33-20(31)27-10-4-5-12(27)11(6-10)25-17-14-18(23-8-22-17)26(9-24-14)19-16(30)15(29)13(7-28)32-19/h8-13,15-16,19,28-30H,4-7H2,1-3H3,(H,22,23,25)/t10-,11+,12-,13+,15+,16+,19+/m0/s1
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| InChIKey |
ISLWREAINDUHKQ-BBYQXYBISA-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