General Information of the Compound
| Compound ID |
CP0498231
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| Compound Name |
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
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| Structure |
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| Formula |
C21H30N6O5S
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| Molecular Weight |
478.575
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| Canonical SMILES |
O[C@@H]1[C@@H](COC(=S)NC2CCCCC2)OC([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
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| InChI |
InChI=1S/C21H30N6O5S/c28-16-14(9-31-21(33)26-12-4-2-1-3-5-12)32-20(17(16)29)27-11-24-15-18(22-10-23-19(15)27)25-13-6-7-30-8-13/h10-14,16-17,20,28-29H,1-9H2,(H,26,33)(H,22,23,25)/t13?,14-,16-,17-,20?/m1/s1
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| InChIKey |
CSESPDVPHOWLJZ-AETFFUPWSA-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