C12H17N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ISKH
FormulaC12H17N3O5
IUPAC InChI Key
XEQLKTPMWAWILB-DLYFRVTGSA-N
IUPAC InChI
InChI=1S/C12H17N3O5/c13-8-3-4-15(11(18)14-8)10-9(17)12(19,6-1-2-6)7(5-16)20-10/h3-4,6-7,9-10,16-17,19H,1-2,5,13H2/t7-,9+,10-,12-/m1/s1
IUPAC Name
4-amino-1-[(2R,3R,4S,5R)-4-cyclopropyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@]1(O)C1CC1)O)N1C=CC(=[N]=[C]1=O)N
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID404830
ChEMBL ID 99926
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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