General Information of the Compound
| Compound ID |
CP0408805
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| Compound Name |
8-(4-benzyloxymethyl-cyclohexyl)-1,3-dipropyl-3,7-dihydropurine-2,6-dione
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| Formula |
C25H34N4O3
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| Molecular Weight |
438.572
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| Canonical SMILES |
CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](COCc2ccccc2)CC1
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| InChI |
InChI=1S/C25H34N4O3/c1-3-14-28-23-21(24(30)29(15-4-2)25(28)31)26-22(27-23)20-12-10-19(11-13-20)17-32-16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3,(H,26,27)/t19-,20-
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| InChIKey |
LIHIDLZRLXNKCU-MXVIHJGJSA-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