General Information of the Compound
| Compound ID |
CP0538243
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| Compound Name |
Butyl-thiocarbamic acid (2R,3S,4R)-3,4-dihydroxy-5-{6-[(R)-(tetrahydro-furan-3-yl)amino]-purin-9-yl}-tetrahydro-furan-2-ylmethyl ester
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| Structure |
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| Formula |
C19H28N6O5S
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| Molecular Weight |
452.537
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| Canonical SMILES |
CCCCNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
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| InChI |
InChI=1S/C19H28N6O5S/c1-2-3-5-20-19(31)29-8-12-14(26)15(27)18(30-12)25-10-23-13-16(21-9-22-17(13)25)24-11-4-6-28-7-11/h9-12,14-15,18,26-27H,2-8H2,1H3,(H,20,31)(H,21,22,24)/t11?,12-,14-,15-,18?/m1/s1
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| InChIKey |
SEQUMGVLXQFVAS-WFIMNSBASA-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