C10H12FN5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZMGX
FormulaC10H12FN5O3S
IUPAC InChI Key
XICHRHOVNIRQKY-FJFJXFQQSA-N
IUPAC InChI
InChI=1S/C10H12FN5O3S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,12H2/t3-,5-,6+,9-/m1/s1
IUPAC Name
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
Common Name
Canonical SMILES (Daylight)
OC[C@H]1S[C@H]([C@H]([C@@H]1O)O)N1C=[N]=[C]2=[C]1=[N]=[C](=[N]=C2N)F
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID217140
ChEMBL ID 2112648
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 Time34 days, 22:59:59 (hh:mm:ss)

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