General Information of the Compound
| Compound ID |
CP0377763
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| Compound Name |
4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 3-nitro-phenyl ester
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| Structure |
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| Formula |
C21H19N5O7S
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| Molecular Weight |
485.478
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| Canonical SMILES |
CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)Oc1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C21H19N5O7S/c1-2-3-11-25-20(27)17-19(24-21(25)28)23-18(22-17)13-7-9-16(10-8-13)34(31,32)33-15-6-4-5-14(12-15)26(29)30/h4-10,12H,2-3,11H2,1H3,(H,22,23)(H,24,28)
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| InChIKey |
HDFLFLJPFXERPF-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