Isopropyl(4S)-4-(2-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C13H16N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DF37
FormulaC13H16N2O4
IUPAC InChI Key
AMVBLUKTOOTWMN-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C13H16N2O4/c1-7(2)19-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-18-9/h4-7,11H,1-3H3,(H2,14,15,17)/t11-/m1/s1
IUPAC Name
propan-2-yl (4S)-4-furan-2-yl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Common NameIsopropyl(4S)-4-(2-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
Canonical SMILES (Daylight)
O=C1NC(=C([C@H](N1)c1ccco1)C(=O)OC(C)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326196
ChemSpider ID983032
ChEMBL ID 1490082
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:32:51 (hh:mm:ss)

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