C9H12N3O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DCM
FormulaC9H12N3O7P
IUPAC InChI Key
MZIBIHWYTRPVIE-SHYZEUOFSA-N
IUPAC InChI
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4,10H2,(H2,15,16,17)/t5-,6+,8+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=[O-])(O)[O-])N1C=CC(=[N]=[C]1=O)N
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID10245
PDB hetId DCM
Visibility Public
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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 Time11:29:45 (hh:mm:ss)

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