2-Amino-2-deoxy-β-D-galactopyranose | C6H6NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7PBE
FormulaC6H6NO5
IUPAC InChI Key
MSWZFWKMSRAUBD-VFUOTHLCSA-N
IUPAC InChI
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
IUPAC Name
(2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Common Name2-Amino-2-deoxy-β-D-galactopyranose
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)N
Number of atoms18
Net Charge-1
Forcefieldmultiple
Molecule ID2051389
ChemSpider ID395989
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 (ωB97X/6-31G*) DFT (ωB97X/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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:52:02 (hh:mm:ss)

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