General Information of the Compound
| Compound ID |
CP0542642
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| Compound Name |
methyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
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| Structure |
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| Formula |
C18H21N5O4
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| Molecular Weight |
371.397
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| Canonical SMILES |
CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(c3)C(=O)OC)c2n1
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| InChI |
InChI=1S/C18H21N5O4/c1-3-4-8-27-17-21-14(19)13-15(22-17)23(18(25)20-13)10-11-6-5-7-12(9-11)16(24)26-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,25)(H2,19,21,22)
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| InChIKey |
WQFPLTWVIRMNJX-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