General Information of the Compound
| Compound ID |
CP0436222
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| Compound Name |
2-fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-9-(pent-4-ynyl)adenine
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| Structure |
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| Formula |
C18H15ClFN5O2
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| Molecular Weight |
387.802
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| Canonical SMILES |
Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Cl)nc12
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| InChI |
InChI=1S/C18H15ClFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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| InChIKey |
BZOAIOKTNVREBR-UHFFFAOYSA-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