General Information of the Compound
| Compound ID |
CP0176927
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| Compound Name |
9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
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| Structure |
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| Formula |
C20H23N9O11P2S2
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| Molecular Weight |
691.538
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| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(S)(=O)O[C@@H]3[C@@H](COP(S)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(O)ncnc12
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| InChI |
InChI=1S/C20H23N9O11P2S2/c21-15-9-16(23-3-22-15)28(5-26-9)19-11(30)13-7(37-19)1-35-42(34,44)40-14-8(2-36-41(33,43)39-13)38-20(12(14)31)29-6-27-10-17(29)24-4-25-18(10)32/h3-8,11-14,19-20,30-31H,1-2H2,(H,33,43)(H,34,44)(H2,21,22,23)(H,24,25,32)/t7-,8-,11-,12-,13-,14-,19-,20-,41?,42?/m1/s1
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| InChIKey |
OFDZKVGFWMKZAM-ZILBRCNQSA-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
Protein ID: PT03644, Stimulator of interferon genes protein
Protein ID: PT05006, Stimulator of interferon genes protein