9-Cyclopropyl-N,N-dimethyl-9H-purin-6-amine | C10H13N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8M4G
FormulaC10H13N5
IUPAC InChI Key
RHXUJSRCZHQABT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13N5/c1-14(2)9-8-10(12-5-11-9)15(6-13-8)7-3-4-7/h5-7H,3-4H2,1-2H3
IUPAC Name
9-cyclopropyl-N,N-dimethylpurin-6-amine
Common Name9-Cyclopropyl-N,N-dimethyl-9H-purin-6-amine
Canonical SMILES (Daylight)
CN(C1=[N]=[CH]=[N]=[C]2=[C]1=[N]=CN2C1CC1)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID126793
ChemSpider ID8687755
ChEMBL ID 323774
Visibility Public
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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 Time3:35:01 (hh:mm:ss)

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