C14H20N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BUGV
FormulaC14H20N4O4S
IUPAC InChI Key
YPKJANNLVWMJTF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H20N4O4S/c1-8(2)5-6-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-7-9(19)22-4/h8H,5-7H2,1-4H3,(H,16,20,21)
IUPAC Name
methyl 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylacetate
Common Name
Canonical SMILES (Daylight)
COC(=O)CSC1=[N]=[C]2=C(N1CCC(C)C)C(=O)NC(=O)N2C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719540
ChEMBL ID 1332354
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:56:04 (hh:mm:ss)

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