C27H32N8O15P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K76H
FormulaC27H32N8O15P2
IUPAC InChI Key
JQJIONOGCHOEJU-BGARNJTLSA-N
IUPAC InChI
InChI=1S/C27H33N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1,3-7,10-11,13,15-16,19-22,26-27,37-40H,2,8-9,28H2,(H2,29,41)(H,42,43)(H,44,45)/t13-,15+,16+,19+,20+,21+,22+,26+,27+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)O)O[C@H]([C@@H]1O)N1C=C[C@@H](C(=C1)C(=O)N)C(=O)C1=CC=[N]=CC1
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID363345
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 Time0:12:21 (hh:mm:ss)

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