General Information of the Compound
| Compound ID |
CP0553149
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| Compound Name |
1-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3-(4-isothiocyanatophenyl)thiourea
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| Formula |
C20H22N8O4S2
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| Molecular Weight |
502.582
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCNC(=S)Nc3ccc(cc3)N=C=S)ncnc12
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| InChI |
InChI=1S/C20H22N8O4S2/c29-7-13-15(30)16(31)19(32-13)28-9-25-14-17(23-8-24-18(14)28)21-5-6-22-20(34)27-12-3-1-11(2-4-12)26-10-33/h1-4,8-9,13,15-16,19,29-31H,5-7H2,(H,21,23,24)(H2,22,27,34)/t13-,15-,16-,19-/m1/s1
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| InChIKey |
UPMPYYCZOXFFOH-NVQRDWNXSA-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