C12H16N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1PTW
FormulaC12H16N4O4
IUPAC InChI Key
PQWHCFBDCLIEPE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16N4O4/c1-3-5-16-10-9(11(19)14(2)12(16)20)15(7-13-10)6-4-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)
IUPAC Name
3-(1-methyl-2,6-dioxo-3-propylpurin-7-yl)propanoic acid
Common Name
Canonical SMILES (Daylight)
CCCN1C(=O)N(C)C(=O)C2=[C]1=[N]=CN2CCC(=O)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350700
ChEMBL ID 29052
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:10:01 (hh:mm:ss)

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