1-(2-Deoxy-beta-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione | C10H14N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QKAR
FormulaC10H14N2O5
IUPAC InChI Key
IQFYYKKMVGJFEH-BWZBUEFSSA-N
IUPAC InChI
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7-,8-/m1/s1
IUPAC Name
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Common Name1-(2-Deoxy-beta-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID176600
ChemSpider ID65204
ChEMBL ID 42372
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 Time4 days, 12:07:41 (hh:mm:ss)

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