General Information of the Compound
| Compound ID |
CP0535112
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| Compound Name |
O-[[(2R,3S,4R)-5-[2-chloro-6-(oxolan-3-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl] N-methylcarbamothioate
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| Structure |
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| Formula |
C16H21ClN6O5S
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| Molecular Weight |
444.901
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| Canonical SMILES |
CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)nc(Cl)nc12
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| InChI |
InChI=1S/C16H21ClN6O5S/c1-18-16(29)27-5-8-10(24)11(25)14(28-8)23-6-19-9-12(20-7-2-3-26-4-7)21-15(17)22-13(9)23/h6-8,10-11,14,24-25H,2-5H2,1H3,(H,18,29)(H,20,21,22)/t7?,8-,10-,11-,14?/m1/s1
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| InChIKey |
RIKWQOXYQCYEDN-VVLOMEKLSA-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