General Information of the Compound
| Compound ID |
CP0444686
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| Compound Name |
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-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 |
C20H21F2N9O9P2S2
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| Molecular Weight |
695.52
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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]1F)O[C@H]([C@@H]3F)n1cnc2c(O)ncnc12
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| InChI |
InChI=1S/C20H21F2N9O9P2S2/c21-9-13-7(37-19(9)30-5-28-11-15(23)24-3-25-16(11)30)1-35-42(34,44)40-14-8(2-36-41(33,43)39-13)38-20(10(14)22)31-6-29-12-17(31)26-4-27-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,23,24,25)(H,26,27,32)/t7-,8-,9-,10-,13-,14-,19-,20-,41?,42?/m1/s1
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| InChIKey |
WBEHEZDHRLNQIK-IRYAPSAPSA-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