General Information of the Compound
| Compound ID |
CP0428198
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| Compound Name |
2-methylamino-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosyl purine
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| Structure |
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| Formula |
C18H20N6O6S
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| Molecular Weight |
448.461
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| Canonical SMILES |
CNc1nc(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/C18H20N6O6S/c1-19-18-21-15-12(20-8-23(15)17-14(27)13(26)11(6-25)30-17)16(22-18)31-7-9-2-4-10(5-3-9)24(28)29/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H,19,21,22)/t11-,13-,14-,17-/m1/s1
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| InChIKey |
IFZRHTCDUCYURF-LSCFUAHRSA-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