C12H19N4O7P2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MK6Z
FormulaC12H19N4O7P2S
IUPAC InChI Key
YFCMNOPTHGTXKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H21N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,10H,3-4,6-7,13H2,1-2H3,(H,20,21)(H2,17,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C(CCO[P@@](=O)(OP(=O)(O)O)O)SCN1C[C@@H]1C=[N]=[C](=[N]=C1N)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID715788
ChEMBL ID 1236376
PDB hetId TPP
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 Time8:58:22 (hh:mm:ss)

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