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A1IIE

Summary
Name:8-[3-chloranyl-4-[(~{E})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
Formula:C28 H24 Cl2 N6 O4
Formal charge:0
Formula weight:579.434 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.78-[3-chloranyl-4-[(~{E})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H24Cl2N6O4/c1-34-25-24(26(38)35(28(34)39)14-5-15-37)36(17-18-8-10-19(29)11-9-18)27(31-25)40-21-12-13-23(22(30)16-21)33-32-20-6-3-2-4-7-20/h2-4,6-13,16,37H,5,14-15,17H2,1H3/b33-32+
InChIKeyInChI1.06DNWDRBFMCGGPEM-ULIFNZDWSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12
SMILESCACTVS3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)/N=N/c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
SMILESOpenEye OEToolkits2.0.7CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO

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PDB entries from 2026-01-14

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