C12H19N5O6P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PVUD
FormulaC12H19N5O6P
IUPAC InChI Key
WNGTYWWMVIZPDF-ZFNBHVESSA-N
IUPAC InChI
InChI=1S/C12H19N5O6P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(23-12)3-22-24(20)21/h1-2,5,7,9-10,18-21H,3-4,14H2,13H3/t7-,9-,10+,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]C[C@]1(O[C@H]([C@@H]([C@H]1O)O)COP(O)O)c1ccc2n1N=[CH]=[N]=C2N
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID545186
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:01:10 (hh:mm:ss)

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