C9H10FN5O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C0IR
FormulaC9H10FN5O3
IUPAC InChI Key
WGVRYFHPZKQAEL-RFZPGFLSSA-N
IUPAC InChI
InChI=1S/C9H10FN5O3/c10-9-13-7(11)6-8(14-9)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2,11H2/t4-,5-/m1/s1
IUPAC Name
[(2R,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methanol
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1OC[C@@H](O1)N1C=[N]=[C]2=[C]1=[N]=[C](=[N]=C2N)F
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID127014
ChEMBL ID 123983
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 Time5:15:58 (hh:mm:ss)

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