C19H17N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WZZ7
FormulaC19H17N5O2
IUPAC InChI Key
URKZMXYSVVUWIK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N5O2/c1-11-9-14-15(10-13(11)20)22-17-16(21-14)18(25)24(19(26)23-17)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,20H2,1H3,(H,23,26)
IUPAC Name
8-amino-7-methyl-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=C1N[C]2=[N]=c3cc(N)c(cc3=[N]=[C]=2C(=O)N1CCc1ccccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727247
ChEMBL ID 1494852
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 Time7:39:25 (hh:mm:ss)

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