General Information of the Compound
| Compound ID |
CP0574471
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| Compound Name |
1-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]-3-(4-isothiocyanatophenyl)thiourea
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| Formula |
C24H30N8O4S2
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| Molecular Weight |
558.69
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=S)Nc3ccc(cc3)N=C=S)ncnc12
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| InChI |
InChI=1S/C24H30N8O4S2/c33-11-17-19(34)20(35)23(36-17)32-13-29-18-21(27-12-28-22(18)32)25-9-3-1-2-4-10-26-24(38)31-16-7-5-15(6-8-16)30-14-37/h5-8,12-13,17,19-20,23,33-35H,1-4,9-11H2,(H,25,27,28)(H2,26,31,38)/t17-,19-,20-,23-/m1/s1
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| InChIKey |
OEZDNZLFYKYLAV-ZDXOVATRSA-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