C14H14N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)68P2
FormulaC14H14N6O2
IUPAC InChI Key
TVVNTTDGTJZEER-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N6O2/c15-10(21)6-20-8-17-11-12(20)18-14(16)19-13(11)22-7-9-4-2-1-3-5-9/h1-5,8H,6-7,16H2,(H2,15,21)
IUPAC Name
2-[2-amino-6-(phenylmethoxy)purin-9-yl]acetamide
Common Name
Canonical SMILES (Daylight)
NC(=O)CN1C=[N]=[C]2=[C](=[N]=[C](=[N]=C12)N)OCc1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355862
ChEMBL ID 141404
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 15:56:08 (hh:mm:ss)

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