General Information of the Compound
| Compound ID |
CP0419617
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| Compound Name |
8-(4-hydroxymethyl-cyclohexyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
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| Formula |
C18H28N4O3
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| Molecular Weight |
348.447
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@H]1CC[C@H](CO)CC1
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| InChI |
InChI=1S/C18H28N4O3/c1-3-9-21-16-14(17(24)22(10-4-2)18(21)25)19-15(20-16)13-7-5-12(11-23)6-8-13/h12-13,23H,3-11H2,1-2H3,(H,19,20)/t12-,13-
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| InChIKey |
HHQNZNMFDUUTOQ-JOCQHMNTSA-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