Methyl6-thio-beta-D-galacto-hexodialdo-1,5-pyranoside | C7H12O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WIA
FormulaC7H12O5S
IUPAC InChI Key
RAZJTJNGLFDKPL-VOQCIKJUSA-N
IUPAC InChI
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1
IUPAC Name
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde
Common NameMethyl6-thio-beta-D-galacto-hexodialdo-1,5-pyranoside
Canonical SMILES (Daylight)
CO[C@@H]1O[C@H](C=S)[C@@H]([C@@H]([C@H]1O)O)O
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID11932
ChemSpider ID4451507
PDB hetId WIA
Visibility Public
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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 (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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time12:19:08 (hh:mm:ss)

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