C11H15N5O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)833O
FormulaC11H15N5O4
IUPAC InChI Key
BIEASQGTTDZTLV-LFAOKBQASA-N
IUPAC InChI
InChI=1S/C11H15N5O4/c1-16-7-5(13-3-14-11(7)12)6(15-16)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1
IUPAC Name
(2S,3R,4S,5R)-2-(7-amino-1-methylpyrazolo[5,4-e]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1nn(c2=[C](=[N]=[CH]=[N]=c12)N)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342168
ChEMBL ID 3144081
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 Time1 day, 8:10:01 (hh:mm:ss)

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