C17H18N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)33UL
FormulaC17H18N4O4S
IUPAC InChI Key
LBXJVPFWBBNXPA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N4O4S/c1-19-13-14(20(2)17(24)21(3)15(13)23)18-16(19)26-9-12(22)10-5-7-11(25-4)8-6-10/h5-8H,9H2,1-4H3
IUPAC Name
8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)CSC1=[N]=[C]2=C(N1C)C(=O)N(C(=O)N2C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805186
ChEMBL ID 1594791
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:52:40 (hh:mm:ss)

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