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W75

Summary
Name:5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C15 H16 N2 O6
Formal charge:0
Formula weight:320.297 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC)cc(OC)c2
InChIInChI1.03InChI=1S/C15H16N2O6/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyInChI1.03WVWPBPAOHICERF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(OC)c1
SMILESCACTVS3.370COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(OC)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O)O

222415

PDB entries from 2024-07-10

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