1,3-Dimethyl-7-{2-[(1S)-2,2,2-trichloro-1-hydroxyethoxy]ethyl-3,7-dihydro-1H-purine-2,6-dione | C11H13Cl3N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U2LX
FormulaC11H13Cl3N4O4
IUPAC InChI Key
VZKRRCHBLUTMPU-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C11H13Cl3N4O4/c1-16-7-6(8(19)17(2)10(16)21)18(5-15-7)3-4-22-9(20)11(12,13)14/h5,9,20H,3-4H2,1-2H3/t9-/m0/s1
IUPAC Name
Common Name1,3-Dimethyl-7-{2-[(1S)-2,2,2-trichloro-1-hydroxyethoxy]ethyl-3,7-dihydro-1H-purine-2,6-dione
Canonical SMILES (Daylight)
CN1C(=O)N(C)[C]2=C(C1=O)N(CCO[C@@H](C(Cl)(Cl)Cl)O)C=[N]=2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338006
ChemSpider ID32796804
ChEMBL ID 2104491
Visibility Public
Molecule Tags

Format

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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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:02:09 (hh:mm:ss)

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