N'-{1-[(2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-1,2-dihydro-4-pyrimidinyl-N,N-dimethylimidoformamide | C11H16N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GVMW
FormulaC11H16N4O3S
IUPAC InChI Key
RNXBLTWOYHAQMD-RUJTVUFUSA-N
IUPAC InChI
InChI=1S/C11H16N4O3S/c1-14(2)7-12-8-3-4-15(11(17)13-8)9-6-19-10(5-16)18-9/h3-4,7,9-10,16H,5-6H2,1-2H3/b12-7+/t9-,10+/m0/s1
IUPAC Name
N'-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
Common NameN'-{1-[(2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-1,2-dihydro-4-pyrimidinyl-N,N-dimethylimidoformamide
Canonical SMILES (Daylight)
CN(C)/C=N/C1=[N]=[C](=O)N(C=C1)[C@@H]1CS[C@@H](O1)CO
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303999
ChemSpider ID449359
ChEMBL ID 418365
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:12:13 (hh:mm:ss)

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