General Information of the Compound
| Compound ID |
CP0474766
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| Compound Name |
1,3-Dimethyl-8-[3-(2-piperidin-4-ylethoxy)phenyl]xanthine
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| Structure |
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| Formula |
C20H25N5O3
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| Molecular Weight |
383.452
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| Canonical SMILES |
Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCCN2CCCCC2)c1
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| InChI |
InChI=1S/C20H25N5O3/c1-23-18-16(19(26)24(2)20(23)27)21-17(22-18)14-7-6-8-15(13-14)28-12-11-25-9-4-3-5-10-25/h6-8,13H,3-5,9-12H2,1-2H3,(H,21,22)
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| InChIKey |
ZVUMUCRNXOYIMA-UHFFFAOYSA-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