General Information of the Compound
| Compound ID |
CP0437163
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)-2-(3,5-dimethylphenyl)purin-9-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]oxolane-3,4-diol
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| Structure |
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| Formula |
C30H37N7O3
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| Molecular Weight |
543.672
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| Canonical SMILES |
Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(nc23)-c2cc(C)cc(C)c2)n1
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| InChI |
InChI=1S/C30H37N7O3/c1-15-7-16(2)9-21(8-15)27-33-28(32-22-12-19-5-6-20(22)11-19)24-29(34-27)36(14-31-24)30-26(39)25(38)23(40-30)13-37-18(4)10-17(3)35-37/h7-10,14,19-20,22-23,25-26,30,38-39H,5-6,11-13H2,1-4H3,(H,32,33,34)/t19?,20?,22?,23-,25-,26-,30-/m1/s1
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| InChIKey |
DYGLUVUVCNVFNM-JWMPSBNMSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3