C8H11N4O9P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NIA
FormulaC8H11N4O9P
IUPAC InChI Key
ICVOUJFIZKGOCA-KIGFOHEYSA-N
IUPAC InChI
InChI=1S/C8H14N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-6,8,13-14H,1,9H2,(H2,17,18,19)/t3-,4-,5-,6?,8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=[N]=C([C@@H]1N)N(=O)=O)CO[P@@](=[O-])(O)[O-]
Number of atoms33
Net Charge-2
Forcefieldmultiple
Molecule ID12241
PDB hetId NIA
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 11:15:34 (hh:mm:ss)

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