General Information of the Compound
| Compound ID |
CP0423034
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| Compound Name |
[(2R,3R,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
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| Structure |
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| Formula |
C18H21N5O11P2S
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| Molecular Weight |
577.405
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| Canonical SMILES |
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H](O)[C@H]3OC(=O)c3ccccc3)c2n1
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| InChI |
InChI=1S/C18H21N5O11P2S/c1-37-18-21-14(19)11-15(22-18)23(8-20-11)16-13(33-17(25)9-5-3-2-4-6-9)12(24)10(32-16)7-31-36(29,30)34-35(26,27)28/h2-6,8,10,12-13,16,24H,7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t10-,12+,13-,16-/m1/s1
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| InChIKey |
KKIOXGKWHHDPLE-QZDOHJIMSA-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