General Information of the Compound
| Compound ID |
CP0493353
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| Compound Name |
1,3-Dibutyl-7-((1S,2R,3S,4R,5R)-3,4-dihydroxy-5-hydroxymethyl-bicyclo[3.1.0]hex-2-yl)-3,7-dihydro-purine-2,6-dione
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| Structure |
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| Formula |
C20H30N4O5
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| Molecular Weight |
406.483
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| Canonical SMILES |
CCCCn1c2ncn([C@@H]3[C@H]4C[C@@]4(CO)[C@@H](O)[C@H]3O)c2c(=O)n(CCCC)c1=O
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| InChI |
InChI=1S/C20H30N4O5/c1-3-5-7-22-17-14(18(28)23(19(22)29)8-6-4-2)24(11-21-17)13-12-9-20(12,10-25)16(27)15(13)26/h11-13,15-16,25-27H,3-10H2,1-2H3/t12-,13-,15+,16+,20+/m1/s1
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| InChIKey |
NHKCSLKSGWCCNV-CWVRXUGXSA-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