General Information of the Compound
| Compound ID |
CP0849803
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| Compound Name |
2-[1-(R,S)-Methyl-2-(4-bromophenyl)ethylamino]-5'-(2-ethyl-2H-tetrazol-5-yl)adenosine
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| Structure |
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| Formula |
C21H25BrN10O3
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| Molecular Weight |
545.402
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| Canonical SMILES |
CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
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| InChI |
InChI=1S/C21H25BrN10O3/c1-3-32-29-18(28-30-32)16-14(33)15(34)20(35-16)31-9-24-13-17(23)26-21(27-19(13)31)25-10(2)8-11-4-6-12(22)7-5-11/h4-7,9-10,14-16,20,33-34H,3,8H2,1-2H3,(H3,23,25,26,27)/t10?,14-,15+,16-,20+/m0/s1
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| InChIKey |
IZCMXQFSKWYOTL-NNICEFRLSA-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
Protein ID: PT01279, Adenosine receptor A3