Dimethyl[(2E)-4-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-2-buten-1-yl]phosphonate | C10H15N2O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6CM4
FormulaC10H15N2O5P
IUPAC InChI Key
SILXSMNUQXUMJB-ONEGZZNKSA-N
IUPAC InChI
InChI=1S/C10H15N2O5P/c1-16-18(15,17-2)8-4-3-6-12-7-5-9(13)11-10(12)14/h3-5,7H,6,8H2,1-2H3,(H,11,13,14)/b4-3+
IUPAC Name
Common NameDimethyl[(2E)-4-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-2-buten-1-yl]phosphonate
Canonical SMILES (Daylight)
COP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249625
ChemSpider ID26391004
ChEMBL ID 1650777
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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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 Time23:29:13 (hh:mm:ss)

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