1,5-Anhydro-2-deoxy-2-fluoro-D-xylitol | C5H9FO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DFX
FormulaC5H9FO3
IUPAC InChI Key
YIJTWYXBSRZXRS-VPENINKCSA-N
IUPAC InChI
InChI=1S/C5H9FO3/c6-3-1-9-2-4(7)5(3)8/h3-5,7-8H,1-2H2/t3-,4+,5+/m0/s1
IUPAC Name
(3R,4S,5S)-5-fluorooxane-3,4-diol
Common Name1,5-Anhydro-2-deoxy-2-fluoro-D-xylitol
Canonical SMILES (Daylight)
O[C@H]1[C@H](O)COC[C@@H]1F
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID10554
ChemSpider ID4450288
PDB hetId DFX
Visibility Public
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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 Time3:50:21 (hh:mm:ss)

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