2-((2,4-Dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)methoxy)ethylacetate | C12H16N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E9RM
FormulaC12H16N2O5
IUPAC InChI Key
ZBTXBLXGWOFXGV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16N2O5/c1-8(15)19-6-5-18-7-14-10-4-2-3-9(10)11(16)13-12(14)17/h2-7H2,1H3,(H,13,16,17)
IUPAC Name
2-[(2,4-dioxo-6,7-dihydro-5H-cyclopenta[e]pyrimidin-1-yl)methoxy]ethyl acetate
Common Name2-((2,4-Dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)methoxy)ethylacetate
Canonical SMILES (Daylight)
CC(=O)OCCOCn1c(=O)[nH]c(=O)c2c1CCC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335633
ChemSpider ID341552
ChEMBL ID 1978826
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:26:04 (hh:mm:ss)

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