C13H23N4O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E64A
FormulaC13H23N4O8P
IUPAC InChI Key
QZPYPRWOEDQNNW-OORONAJNSA-N
IUPAC InChI
InChI=1S/C13H25N4O8P/c1-6(11(19)14-5)16-13(21)10(8(3)25-26(22,23)24)17-12(20)7(2)15-9(4)18/h6-8,10H,1-5H3,(H,14,19)(H,15,18)(H,16,21)(H,17,20)(H2,22,23,24)/t6-,7-,8+,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O[P@](=[O-])(O)[O-])C)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms49
Net Charge-2
Forcefieldmultiple
Molecule ID1210417
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1 day, 9:16:25 (hh:mm:ss)

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