General Information of the Compound
| Compound ID |
CP0518089
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| Compound Name |
8-(4-hydroxymethyl-bicyclo[2.2.2]oct-1-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
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| Formula |
C20H30N4O3
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| Molecular Weight |
374.485
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| Canonical SMILES |
CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@]12CC[C@](CO)(CC1)CC2
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| InChI |
InChI=1S/C20H30N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h25H,3-13H2,1-2H3,(H,21,22)/t19-,20+
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| InChIKey |
VXNGWYZIFXWTDN-BGYRXZFFSA-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