C11H14FN5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OXEK
FormulaC11H14FN5O4
IUPAC InChI Key
LQBMMLJWWVNVNW-QYYRPYCUSA-N
IUPAC InChI
InChI=1S/C11H14FN5O4/c1-20-11-15-8(13)6-9(16-11)17(3-14-6)10-5(12)7(19)4(2-18)21-10/h3-5,7,10,18-19H,2,13H2,1H3/t4-,5-,7-,10-/m1/s1
IUPAC Name
(2R,3R,4R,5R)-5-(6-amino-2-methoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)F)N1C=[N]=[C]2=[C](=[N]=[C](=[N]=C12)OC)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342144
ChEMBL ID 3143548
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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, 8:26:05 (hh:mm:ss)

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