C11H14N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1OR1
FormulaC11H14N6O2
IUPAC InChI Key
IFSKETFZKKWTPF-RNFRBKRXSA-N
IUPAC InChI
InChI=1S/C11H14N6O2/c12-9-8-10(14-4-13-9)17(5-15-8)7-2-1-6(3-7)11(18)16-19/h4-7,19H,1-3,12H2,(H,16,18)/t6-,7-/m1/s1
IUPAC Name
(1R,3R)-3-(6-aminopurin-9-yl)-N-hydroxycyclopentane-1-carboxamide
Common Name
Canonical SMILES (Daylight)
ONC(=O)[C@@H]1CC[C@H](C1)N1C=[N]=[C]2=[C]1=[N]=[CH]=[N]=C2N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230779
ChEMBL ID 302508
Visibility Public
Molecule Tags

Format

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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, 11:37:15 (hh:mm:ss)

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