C17H21N5O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7UNT
FormulaC17H21N5O8P
IUPAC InChI Key
WWEJUKXPAJVFOE-MBJFHXGBSA-N
IUPAC InChI
InChI=1S/C17H23N5O8P/c1-7-3-9-10(4-8(7)2)22(15-13(19-9)16(26)21-17(27)20-15)6-12(24)14(25)11(23)5-18-31(28,29)30/h3-4,8,11-12,14,23-25H,5-6H2,1-2H3,(H,21,26,27)(H3,18,28,29,30)/t8?,11-,12+,14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]([C@@H]([C@@H](CNP(=O)(O)O)O)O)CN1C2=C[C@@H](C)C(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID363439
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 Time0:10:08 (hh:mm:ss)

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