4-(1-Methyl-2,4-dioxo-1,4-dihydro-3(2H)-pteridinyl)butanoicacid | C11H12N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3KHT
FormulaC11H12N4O4
IUPAC InChI Key
FLZZBVWXXRSQPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H12N4O4/c1-14-9-8(12-4-5-13-9)10(18)15(11(14)19)6-2-3-7(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
IUPAC Name
4-(1-methyl-2,4-dioxopteridin-3-yl)butanoic acid
Common Name4-(1-Methyl-2,4-dioxo-1,4-dihydro-3(2H)-pteridinyl)butanoicacid
Canonical SMILES (Daylight)
OC(=O)CCCn1c(=O)c2=[N]=[CH]=[CH]=[N]=c2n(c1=O)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID179508
ChemSpider ID8691127
ChEMBL ID 169882
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time15 days, 15:30:58 (hh:mm:ss)

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