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W85

Summary
Name:5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C15 H14 N2 O6
Formal charge:0
Formula weight:318.281 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)OC)c2
InChIInChI1.03InChI=1S/C15H14N2O6/c1-23-14(21)9-4-2-3-8(7-9)5-6-10-11(13(19)20)16-15(22)17-12(10)18/h2-4,7H,5-6H2,1H3,(H,19,20)(H2,16,17,18,22)
InChIKeyInChI1.03RTLRPYDATNEMNB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1
SMILESCACTVS3.370COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O

218853

PDB entries from 2024-04-24

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