C13H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BVJR
FormulaC13H18N2O3
IUPAC InChI Key
BLJHIAXLXLJCGO-GWCFXTLKSA-N
IUPAC InChI
InChI=1S/C13H18N2O3/c1-14-9(7-11(16)15(2)12(14)17)8-13-6-4-3-5-10(13)18-13/h7,10H,3-6,8H2,1-2H3/t10-,13-/m0/s1
IUPAC Name
1,3-dimethyl-6-[[(1S,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]methyl]pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=c1cc(C[C@]23CCCC[C@@H]3O2)n(c(=O)n1C)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355894
ChEMBL ID 341571
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time23:56:26 (hh:mm:ss)

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