[(3E)-5-(5-Methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-penten-1-yl]phosphonicacid | C10H15N2O5P | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WDFQ
FormulaC10H15N2O5P
IUPAC InChI Key
OPTUJJWAHBAMIG-NSCUHMNNSA-N
IUPAC InChI
InChI=1S/C10H15N2O5P/c1-8-7-12(10(14)11-9(8)13)5-3-2-4-6-18(15,16)17/h2-3,7H,4-6H2,1H3,(H,11,13,14)(H2,15,16,17)/b3-2+
IUPAC Name
[(E)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
Common Name[(3E)-5-(5-Methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3-penten-1-yl]phosphonicacid
Canonical SMILES (Daylight)
O=c1[nH]c(=O)n(cc1C)C/C=C/CCP(=O)(O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249624
ChemSpider ID13118228
ChEMBL ID 1650762
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 1:54:06 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation