C15H19N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AU49
FormulaC15H19N3O6
IUPAC InChI Key
DZECBFZGFCEPMI-UBPLGANQSA-N
IUPAC InChI
InChI=1S/C15H19N3O6/c1-5-10-6-18(15(21)17-13(10)16)14-12(24-9(4)20)11(7(2)22-14)23-8(3)19/h5-7,11-12,14H,1,16H2,2-4H3/t7-,11-,12-,14-/m1/s1
IUPAC Name
[(2R,3R,4R,5R)-4-acetyloxy-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl] acetate
Common Name
Canonical SMILES (Daylight)
C=CC1=CN([C](=[N]=C1N)=O)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754985
ChEMBL ID 3350456
Visibility Public
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Format

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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 Time2:54:20 (hh:mm:ss)

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