General Information of the Compound
| Compound ID |
CP0409847
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| Compound Name |
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 4-nitro-phenyl ester
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| Structure |
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| Formula |
C20H17N5O7S
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| Molecular Weight |
471.451
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
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| InChI |
InChI=1S/C20H17N5O7S/c1-2-11-24-19(26)16-18(23-20(24)27)22-17(21-16)12-3-9-15(10-4-12)33(30,31)32-14-7-5-13(6-8-14)25(28)29/h3-10H,2,11H2,1H3,(H,21,22)(H,23,27)
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| InChIKey |
GRIXSFHJKXADFX-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