General Information of the Compound
| Compound ID |
CP0058124
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| Compound Name |
3-Hydroxymethyl-5-[6-(3-iodo-benzylamino)-purin-9-yl]-cyclopentane-1,2-diol
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| Structure |
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| Formula |
C18H20IN5O3
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| Molecular Weight |
481.294
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| Canonical SMILES |
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
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| InChI |
InChI=1S/C18H20IN5O3/c19-12-3-1-2-10(4-12)6-20-17-14-18(22-8-21-17)24(9-23-14)13-5-11(7-25)15(26)16(13)27/h1-4,8-9,11,13,15-16,25-27H,5-7H2,(H,20,21,22)/t11-,13-,15-,16+/m1/s1
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| InChIKey |
JIBVHQBGLJITFH-CUBALJKWSA-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