General Information of the Compound
| Compound ID |
CP0224759
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| Compound Name |
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
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| Structure |
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| Formula |
C20H23N9O13P2S
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| Molecular Weight |
691.469
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| Canonical SMILES |
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3O)n1cnc2c1nc[nH]c2=S
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| InChI |
InChI=1S/C20H23N9O13P2S/c21-20-26-15-8(16(32)27-20)24-4-29(15)19-13-10(30)6(39-19)1-37-43(33,34)41-12-7(2-38-44(35,36)42-13)40-18(11(12)31)28-5-25-9-14(28)22-3-23-17(9)45/h3-7,10-13,18-19,30-31H,1-2H2,(H,33,34)(H,35,36)(H,22,23,45)(H3,21,26,27,32)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
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| InChIKey |
JKRJBASMLGPDCC-INFSMZHSSA-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