(4R)-4-Hydroxy-1-(beta-D-ribofuranosyl)tetrahydro-2(1H)-pyrimidinone | C9H16N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GNOG
FormulaC9H16N2O6
IUPAC InChI Key
UCKYOOZPSJFJIZ-FMDGEEDCSA-N
IUPAC InChI
InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1
IUPAC Name
(4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
Common Name(4R)-4-Hydroxy-1-(beta-D-ribofuranosyl)tetrahydro-2(1H)-pyrimidinone
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC[C@H](NC1=O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID575943
ChemSpider ID7822458
ChEMBL ID 1236475
Clinical Phase (ChEMBL) 1
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time8 days, 4:28:04 (hh:mm:ss)

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