2'-Deoxy-5-(2,2-difluorovinyl)-4'-thiouridine | C11H12F2N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NR23
FormulaC11H12F2N2O4S
IUPAC InChI Key
JHANSEIWJFWGNA-LKEWCRSYSA-N
IUPAC InChI
InChI=1S/C11H12F2N2O4S/c12-8(13)1-5-3-15(11(19)14-10(5)18)9-2-6(17)7(4-16)20-9/h1,3,6-7,9,16-17H,2,4H2,(H,14,18,19)/t6-,7+,9+/m0/s1
IUPAC Name
5-(2,2-difluoroethenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Common Name2'-Deoxy-5-(2,2-difluorovinyl)-4'-thiouridine
Canonical SMILES (Daylight)
OC[C@H]1S[C@H](C[C@@H]1O)n1cc(C=C(F)F)c(=O)[nH]c1=O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID202573
ChemSpider ID424341
ChEMBL ID 353360
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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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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