General Information of the Compound
| Compound ID |
CP0534892
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| Compound Name |
[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-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 |
C28H28F2N10O12P2
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| Molecular Weight |
796.534
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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](COP(O)(=O)O[C@H]2[C@H]1F)O[C@H]([C@@H]3F)n1cnc2c(N)ncnc12
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| InChI |
InChI=1S/C28H28F2N10O12P2/c29-16-20-15(50-26(16)39-10-37-18-22(31)33-8-35-24(18)39)7-47-54(44,48-12-45-28(41)13-4-2-1-3-5-13)52-21-14(6-46-53(42,43)51-20)49-27(17(21)30)40-11-38-19-23(32)34-9-36-25(19)40/h1-5,8-11,14-17,20-21,26-27H,6-7,12H2,(H,42,43)(H2,31,33,35)(H2,32,34,36)/t14-,15-,16-,17-,20-,21-,26-,27-,54+/m1/s1
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| InChIKey |
LTCYIFYPCMCMPJ-WECGLMLBSA-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