C19H31N5O10P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8JQB
FormulaC19H31N5O10P
IUPAC InChI Key
MKISLQHSTYRQDS-IURRXHLWSA-N
IUPAC InChI
InChI=1S/C19H32N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14,16,21H,6,9-11,20H2,1-5H3/t14-,16?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](CN1C=[N]=C2C1=[N]=CN[C@H]2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
Number of atoms66
Net Charge1
Forcefieldmultiple
Molecule ID26406
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 Time0:09:13 (hh:mm:ss)

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