C12H16N6O8P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)COAG
FormulaC12H16N6O8P2
IUPAC InChI Key
INGFEJUKQPCRGI-DTWKUNHWSA-N
IUPAC InChI
InChI=1S/C12H22N6O8P2/c13-11-10-12(15-6-14-11)18(7-16-10)9-4-17(1-2-27(19,20)21)3-8(26-9)5-25-28(22,23)24/h7-9,17H,1-6H2,(H2,13,14)(H2,19,20,21)(H2,22,23,24)/t8-,9+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=NCN=C2C1=[N]=CN2[C@@H]1O[C@H](COP(=O)(O)O)C[NH](C1)CCP(=O)(O)O
Number of atoms44
Net Charge-4
Forcefieldmultiple
Molecule ID2049289
ChEMBL ID 352431
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 (ωB97X/6-31G*) DFT (ωB97X/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 Time4:33:43 (hh:mm:ss)

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