C13H16N2O9P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PGU
FormulaC13H16N2O9P
IUPAC InChI Key
HEHZTQXTBLFYNU-HTLJXXAVSA-N
IUPAC InChI
InChI=1S/C13H21N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,8,10,18H,2-3,5-6,15H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t8?,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CC[C@@H](C(=[O-])O)[NH2+]CC1=C(O)C(=[N]=C[C@@H]1CO[P@](=[O-])(O)[O-])C)O
Number of atoms41
Net Charge-3
Forcefieldmultiple
Molecule ID10467
PDB hetId PGU
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:13:35 (hh:mm:ss)

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