7-Allyl-3-methyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione | C12H13N7O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6T4A
FormulaC12H13N7O2S
IUPAC InChI Key
PIRJENZDPZKHDK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N7O2S/c1-4-5-19-7-8(18(3)10(21)15-9(7)20)14-11(19)22-12-16-13-6-17(12)2/h4,6H,1,5H2,2-3H3,(H,15,20,21)
IUPAC Name
3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione
Common Name7-Allyl-3-methyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione
Canonical SMILES (Daylight)
CN1C(=O)NC(=O)C2=[C]1=[N]=C(N2CC=C)Sc1nncn1C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326157
ChemSpider ID567396
ChEMBL ID 1489125
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 19:22:15 (hh:mm:ss)

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