C15H18N2O8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QPQY
FormulaC15H18N2O8S
IUPAC InChI Key
IXDAHPLEDYPEFV-FDYHWXHSSA-N
IUPAC InChI
InChI=1S/C15H18N2O8S/c1-6(18)22-4-10-11(23-7(2)19)12(24-8(3)20)13(25-10)15-17-9(5-26-15)14(16)21/h5,10-13H,4H2,1-3H3,(H2,16,21)/t10-,11-,12-,13-/m1/s1
IUPAC Name
[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(4-carbamoyl-1,3-thiazol-2-yl)oxolan-3-yl] acetate
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1C1=[N]=[C](=CS1)C(=O)N)COC(=O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825284
ChEMBL ID 3248863
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time4:52:06 (hh:mm:ss)

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