General Information of the Compound
| Compound ID |
CP0435442
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| Compound Name |
1,3-Dimethyl-8-[4-methoxy-3-(2-piperidin-1-ylethoxy)-phenyl]xanthine
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| Structure |
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| Formula |
C21H27N5O4
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| Molecular Weight |
413.478
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| Canonical SMILES |
COc1ccc(cc1OCCN1CCCCC1)-c1nc2n(C)c(=O)n(C)c(=O)c2[nH]1
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| InChI |
InChI=1S/C21H27N5O4/c1-24-19-17(20(27)25(2)21(24)28)22-18(23-19)14-7-8-15(29-3)16(13-14)30-12-11-26-9-5-4-6-10-26/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23)
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| InChIKey |
NTDYXYFTOQZJNU-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