General Information of the Compound
| Compound ID |
CP0047507
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| Compound Name |
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
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| Structure |
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| Formula |
C19H22N4O2S
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| Molecular Weight |
370.478
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| Canonical SMILES |
C\C=C\Cn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
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| InChI |
InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+
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| InChIKey |
MGHRGGHCCMMDND-ONEGZZNKSA-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