General Information of the Compound
| Compound ID |
CP0449703
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| Compound Name |
1-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-2-(2-phenylethynyl)-9H-purin-6-yl)-3-(4-methoxyphenyl)urea
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| Structure |
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| Formula |
C28H27N7O6
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| Molecular Weight |
557.567
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(OC)cc3)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C28H27N7O6/c1-3-29-26(38)23-21(36)22(37)27(41-23)35-15-30-20-24(34-28(39)31-17-10-12-18(40-2)13-11-17)32-19(33-25(20)35)14-9-16-7-5-4-6-8-16/h4-8,10-13,15,21-23,27,36-37H,3H2,1-2H3,(H,29,38)(H2,31,32,33,34,39)/t21-,22+,23-,27+/m0/s1
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| InChIKey |
LQABHXVNHYSTHF-NBCVKUGOSA-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