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W88

Summary
Name:5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C20 H18 N2 O6
Formal charge:0
Formula weight:382.367 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C(=O)O)cc2cc3
InChIInChI1.03InChI=1S/C20H18N2O6/c23-17-15(16(19(26)27)21-20(28)22-17)4-2-1-3-11-5-6-13-10-14(18(24)25)8-7-12(13)9-11/h5-10H,1-4H2,(H,24,25)(H,26,27)(H2,21,22,23,28)
InChIKeyInChI1.03DCZIJZIECAAXJK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCCCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCCCc2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2cc(ccc2cc1CCCCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc2cc(ccc2cc1CCCCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)O

222415

数据于2024-07-10公开中

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