6-Amino-1,3-dimethyl-5-nitroso-1H-pyrimidine-2,4-dione | C6H8N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NDFY
FormulaC6H8N4O3
IUPAC InChI Key
MGERIIHIRNLYPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H10N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h8,13H,7H2,1-2H3
IUPAC Name
6-amino-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
Common Name6-Amino-1,3-dimethyl-5-nitroso-1H-pyrimidine-2,4-dione
Canonical SMILES (Daylight)
O=Nc1c(N)n(C)c(=O)n(c1=O)C
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53278
ChemSpider ID73199
ChEMBL ID 1608694
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 Time2 days, 19:00:20 (hh:mm:ss)

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