C5H9O10P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_I0R
FormulaC5H9O10P2
IUPAC InChI Key
HNPYBPXXPMVWIY-LMVFSUKVSA-N
IUPAC InChI
InChI=1S/C5H12O10P2/c6-3-1-13-4(5(3)7)2-14-17(11,12)15-16(8,9)10/h3-7H,1-2H2,(H,11,12)(H2,8,9,10)/t3-,4+,5-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1CO[C@@H]([C@H]1O)CO[P@@](=[O-])(O[P@](=O)(O)[O-])O
Number of atoms26
Net Charge-3
Forcefieldmultiple
Molecule ID27
Visibility Public
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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 Time6 days, 13:59:31 (hh:mm:ss)

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