C10H12FN5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ADKN
FormulaC10H12FN5O3
IUPAC InChI Key
CMELCTNRPHWPCX-GQTRHBFLSA-N
IUPAC InChI
InChI=1S/C10H12FN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,12H2/t4-,5+,7-,10-/m1/s1
IUPAC Name
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)N1C=[N]=[C]2=[C]1=[N]=[CH]=[N]=C2N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID192029
ChEMBL ID 2032002
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 Time4:09:57 (hh:mm:ss)

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