(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxotetrahydro-3-furanyldihydrogenphosphate | C6H6O9P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EKVS
FormulaC6H6O9P
IUPAC InChI Key
RJTCYGBFKSOFPL-VMDATRFYSA-N
IUPAC InChI
InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4-5,7-8H,1H2,(H2,11,12,13)/t2-,4+,5?/m0/s1
IUPAC Name
Common Name(5R)-5-[(1S)-1,2-Dihydroxyethyl]-2,4-dioxotetrahydro-3-furanyldihydrogenphosphate
Canonical SMILES (Daylight)
OC[C@@H]([C@H]1OC(=O)[C@@H](C1=O)OP(=O)(O)O)O
Number of atoms22
Net Charge-3
Forcefieldmultiple
Molecule ID701734
ChemSpider ID5506210
ChEMBL ID 1161237
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 Time13:19:04 (hh:mm:ss)

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