General Information of the Compound
| Compound ID |
CP0528012
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| Compound Name |
[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
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| Structure |
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| Formula |
C36H34F2N10O14P2
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| Molecular Weight |
930.668
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| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@@H]3[C@@H](CO[P@@](=O)(OCOC(=O)c4ccccc4)O[C@H]2[C@H]1F)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
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| InChI |
InChI=1S/C36H34F2N10O14P2/c37-23-27-22(60-33(23)47-15-45-25-29(39)41-13-43-31(25)47)12-56-64(52,58-18-54-36(50)20-9-5-2-6-10-20)62-28-21(59-34(24(28)38)48-16-46-26-30(40)42-14-44-32(26)48)11-55-63(51,61-27)57-17-53-35(49)19-7-3-1-4-8-19/h1-10,13-16,21-24,27-28,33-34H,11-12,17-18H2,(H2,39,41,43)(H2,40,42,44)/t21-,22-,23-,24-,27-,28-,33-,34-,63-,64+/m1/s1
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| InChIKey |
VXYRMCPXLZELMV-MRVPWCHISA-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