C11H15N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)19EQ
FormulaC11H15N5O2
IUPAC InChI Key
PFMXYKUIOJQPLP-JGVFFNPUSA-N
IUPAC InChI
InChI=1S/C11H15N5O2/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-17)18-8/h5-8,12,17H,2-4H2,1H3/t7-,8+/m0/s1
IUPAC Name
[(2S,5R)-5-(6-methylaminopurin-9-yl)oxolan-2-yl]methanol
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1CC[C@@H](O1)N1C=[N]=[C]2=[C]1=[N]=[CH]=[N]=C2NC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231071
ChEMBL ID 75240
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:52:12 (hh:mm:ss)

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