General Information of the Compound
| Compound ID |
CP0428231
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| Compound Name |
2-diethanolamino-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosylpurine
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| Structure |
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| Formula |
C21H26N6O8S
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| Molecular Weight |
522.54
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| Canonical SMILES |
OCCN(CCO)c1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C21H26N6O8S/c28-7-5-25(6-8-29)21-23-18-15(22-11-26(18)20-17(32)16(31)14(9-30)35-20)19(24-21)36-10-12-1-3-13(4-2-12)27(33)34/h1-4,11,14,16-17,20,28-32H,5-10H2/t14-,16-,17-,20-/m1/s1
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| InChIKey |
XQUVLTNDTNPNQN-WVSUBDOOSA-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