1-[(3R,5S)-3-(Hydroxymethyl)-2,3-dimethyl-1,2-oxazolidin-5-yl]-5-methyl-2,4(1H,3H)-pyrimidinedione | C11H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7F2P
FormulaC11H17N3O4
IUPAC InChI Key
BFNPPVRRUGXFBD-GZMMTYOYSA-N
IUPAC InChI
InChI=1S/C11H17N3O4/c1-7-5-14(10(17)12-9(7)16)8-4-11(2,6-15)13(3)18-8/h5,8,15H,4,6H2,1-3H3,(H,12,16,17)/t8-,11+/m0/s1
IUPAC Name
1-[(3R,5S)-3-(hydroxymethyl)-2,3-dimethyl-1,2-oxazolidin-5-yl]-5-methylpyrimidine-2,4-dione
Common Name1-[(3R,5S)-3-(Hydroxymethyl)-2,3-dimethyl-1,2-oxazolidin-5-yl]-5-methyl-2,4(1H,3H)-pyrimidinedione
Canonical SMILES (Daylight)
OC[C@@]1(C)C[C@H](ON1C)n1cc(C)c(=O)[nH]c1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335598
ChemSpider ID349488
ChEMBL ID 1977706
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 Time22:12:13 (hh:mm:ss)

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