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GWR

Summary
Name:8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
Formula:C22 H20 Cl2 N4 O4
Formal charge:0
Formula weight:475.325 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.78-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3
InChIKeyInChI1.03VYJPVPHNGWEIBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
SMILESCACTVS3.385CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO
SMILESOpenEye OEToolkits2.0.7CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

222415

PDB entries from 2024-07-10

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