C20H24N10O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DTA
FormulaC20H24N10O6S2
IUPAC InChI Key
KDTCHPHSAGGZDV-XPWFQUROSA-N
IUPAC InChI
InChI=1S/C20H24N10O6S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(35-19)1-37-38-2-8-12(32)14(34)20(36-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2,21-22H2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
IUPAC Name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyldisulfanylmethyl]oxolane-3,4-diol
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CSSC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID12100
PDB hetId DTA
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 Time2:23:27 (hh:mm:ss)

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