4-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)butanoicacid | C8H9N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9JG7
FormulaC8H9N2O4
IUPAC InChI Key
QUNMTFIUXOCVPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)
IUPAC Name
4-(2,4-dioxopyrimidin-1-yl)butanoic acid
Common Name4-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)butanoicacid
Canonical SMILES (Daylight)
OC(=O)CCCn1ccc(=O)[nH]c1=O
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID75254
ChemSpider ID221147
ChEMBL ID 2420335
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time21:18:45 (hh:mm:ss)

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