2-Chloro-N-(1-{[(1,3-dihydroxy-2-propanyl)oxy]methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide | C10H14ClN3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DE2O
FormulaC10H14ClN3O6
IUPAC InChI Key
JOJMNRCIARIAPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H14ClN3O6/c11-1-8(17)12-7-2-14(10(19)13-9(7)18)5-20-6(3-15)4-16/h2,6,15-16H,1,3-5H2,(H,12,17)(H,13,18,19)
IUPAC Name
Common Name2-Chloro-N-(1-{[(1,3-dihydroxy-2-propanyl)oxy]methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
Canonical SMILES (Daylight)
OCC(OCn1cc(NC(=O)CCl)c(=O)[nH]c1=O)CO
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274389
ChemSpider ID23337802
ChEMBL ID 503357
Visibility Public
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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, 3:12:51 (hh:mm:ss)

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