C9H14N3O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AC0R
FormulaC9H14N3O8P
IUPAC InChI Key
WSNXGVRBPDOBMM-SHYZEUOFSA-N
IUPAC InChI
InChI=1S/C9H14N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h1-2,5-6,8,11,13,15H,3-4H2,(H2,16,17,18)/t5-,6+,8+/m0/s1
IUPAC Name
[(2R,3S,5R)-3-hydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
Common Name
Canonical SMILES (Daylight)
ONC1=[N]=[C](=O)N(C=C1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID31328
PDB hetId NOH
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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, 13:56:16 (hh:mm:ss)

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