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MRO

Summary
Name:2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C13 H12 N2 O4
Formal charge:0
Formula weight:260.245 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.62,4-bis(oxidanylidene)-5-(2-phenylethyl)-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2
InChIInChI1.03InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyInChI1.03AKYNBWGDBBWTJA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccccc2)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O

222415

数据于2024-07-10公开中

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