{[(2S,3S,5R)-3-Fluoro-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methylphosphonicacid | C10H12FN2O6P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LOVX
FormulaC10H12FN2O6P
IUPAC InChI Key
UGRMCKZQBIMFFT-XLPZGREQSA-N
IUPAC InChI
InChI=1S/C10H14FN2O6P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(19-8)4-20(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
IUPAC Name
[(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylphosphonic acid
Common Name{[(2S,3S,5R)-3-Fluoro-5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methylphosphonicacid
Canonical SMILES (Daylight)
F[C@H]1C[C@@H](O[C@@H]1CP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID299230
ChemSpider ID415064
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 Time4 days, 17:35:59 (hh:mm:ss)

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