General Information of the Compound
| Compound ID |
CP0177172
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| Compound Name |
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-purine-2,6-dione
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| Structure |
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| Formula |
C20H23N9O14P2
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| Molecular Weight |
675.401
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| Canonical SMILES |
Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1nc(O)[nH]c2=O
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| InChI |
InChI=1S/C20H23N9O14P2/c21-14-8-15(23-3-22-14)28(4-24-8)18-11(31)12-7(41-18)2-39-45(36,37)43-13-10(30)6(1-38-44(34,35)42-12)40-19(13)29-5-25-9-16(29)26-20(33)27-17(9)32/h3-7,10-13,18-19,30-31H,1-2H2,(H,34,35)(H,36,37)(H2,21,22,23)(H2,26,27,32,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
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| InChIKey |
DYCTYFRLUMAQAW-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