C28H29N8O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZYQ2
FormulaC28H29N8O7P
IUPAC InChI Key
UBJIPUMGKXFYAG-BQHJIUMYSA-N
IUPAC InChI
InChI=1S/C28H31N8O7P/c1-35(20-12-8-18(9-13-20)5-3-2-4-17-6-10-19(29)11-7-17)14-21(37)34-27-23(38)24(43-44(39,40)41)28(42-27)36-16-33-22-25(30)31-15-32-26(22)36/h2-13,15-16,23-24,27-28,38H,14,29-30H2,1H3,(H,34,37)(H2,39,40,41)/b4-2+,5-3+/t23-,24+,27-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)C)N[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms73
Net Charge-2
Forcefieldmultiple
Molecule ID304132
Visibility Public
Molecule Tags

Format

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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 Time7:44:07 (hh:mm:ss)

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