1-((2-hydroxyethoxy)methyl)-5-vinyluracil | C9H12N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MBLY
FormulaC9H12N2O4
IUPAC InChI Key
SCMIJIRXGXEIKE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H12N2O4/c1-2-7-5-11(6-15-4-3-12)9(14)10-8(7)13/h2,5,12H,1,3-4,6H2,(H,10,13,14)
IUPAC Name
5-ethenyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Common Name1-((2-hydroxyethoxy)methyl)-5-vinyluracil
Canonical SMILES (Daylight)
OCCOCn1cc(C=C)c(=O)[nH]c1=O
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID114185
ChemSpider ID21376667
ChEMBL ID 97886
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:25:54 (hh:mm:ss)

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