2-Amino-2-deoxy-alpha-D-galactopyranose | C6H13NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D74V
FormulaC6H13NO5
IUPAC InChI Key
MSWZFWKMSRAUBD-DVKNGEFBSA-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
(2S,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Common Name2-Amino-2-deoxy-alpha-D-galactopyranose
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)N
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID95759
ChemSpider ID4476310
ChEMBL ID 3304228
Visibility Public
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1H NMR Spectrum

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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 Time7:13:35 (hh:mm:ss)

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