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W7O

Summary
Name:5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H12 N2 O6
Formal charge:0
Formula weight:304.255 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[2-(3-carboxyphenyl)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)O)c2
InChIInChI1.03InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
InChIKeyInChI1.03NEPNOJKMVGCINS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O

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數據於2024-07-10公開中

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