7-Methyl-3-pentofuranosylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione | C12H14N2O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)78CV
FormulaC12H14N2O6S
IUPAC InChI Key
XAGOOXMHFHXUHD-RYVZHVEOSA-N
IUPAC InChI
InChI=1S/C12H14N2O6S/c1-4-3-21-9-6(4)13-12(19)14(10(9)18)11-8(17)7(16)5(2-15)20-11/h3,5,7-8,11,15-17H,2H2,1H3,(H,13,19)/t5-,7-,8-,11-/m0/s1
IUPAC Name
Common Name7-Methyl-3-pentofuranosylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Canonical SMILES (Daylight)
OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(=O)[nH]c2c(c1=O)scc2C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335700
ChemSpider ID341559
ChEMBL ID 1980245
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time3 days, 6:49:12 (hh:mm:ss)

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