C9H14N3O6P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PH72
FormulaC9H14N3O6P
IUPAC InChI Key
KXXHVDUYAXTOOA-SVRRBLITSA-N
IUPAC InChI
InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5,10H2,(H2,14,15,16)/t6-,8+/m1/s1
IUPAC Name
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Common Name
Canonical SMILES (Daylight)
NC1=[N]=[C](=O)N(C=C1)[C@@H]1CC[C@@H](O1)COP(=O)(O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231362
ChEMBL ID 82778
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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