2-[(6-Hydroxy-1-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-methyl-2-propanyl)acetamide | C11H17N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5SXM
FormulaC11H17N3O3S
IUPAC InChI Key
BAVQOGSYTRLPHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H17N3O3S/c1-11(2,3)13-8(16)6-18-10-12-7(15)5-9(17)14(10)4/h5,17H,6H2,1-4H3,(H,13,16)
IUPAC Name
N-tert-butyl-2-(6-hydroxy-1-methyl-4-oxopyrimidin-2-yl)sulfanylacetamide
Common Name2-[(6-Hydroxy-1-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-methyl-2-propanyl)acetamide
Canonical SMILES (Daylight)
CN1C(=C[C](=[N]=C1SCC(=O)NC(C)(C)C)=O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320173
ChemSpider ID573086
ChEMBL ID 1300479
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time7:20:34 (hh:mm:ss)

ATB Pipeline Setting

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