N-(Acetylcarbamoyl)-beta-D-glucopyranosylamine | C9H16N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VIJ6
FormulaC9H16N2O7
IUPAC InChI Key
UQKBNLXZEGBQAF-JAJWTYFOSA-N
IUPAC InChI
InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1
IUPAC Name
N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]acetamide
Common NameN-(Acetylcarbamoyl)-beta-D-glucopyranosylamine
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](NC(=O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274893
ChemSpider ID394060
ChEMBL ID 443455
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 (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 Time22:47:11 (hh:mm:ss)

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