C19H27N7O11P2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GFMM
FormulaC19H27N7O11P2S
IUPAC InChI Key
ZNOZQVOHMLITHS-BXCDGJFSSA-N
IUPAC InChI
InChI=1S/C19H27N7O11P2S/c20-17-16-18(22-7-21-17)26(8-23-16)13-4-10(36-38(29,30)31)11(35-13)5-34-39(32,33)37-14(27)3-1-2-12-15-9(6-40-12)24-19(28)25-15/h7-13,15H,1-6,20H2,(H,32,33)(H2,24,25,28)(H2,29,30,31)/t9-,10-,11+,12+,13+,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N[C@@H]2[C@H](N1)[C@H](SC2)CCCC(=O)O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O
Number of atoms67
Net Charge0
Forcefieldmultiple
Molecule ID2048810
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:04:01 (hh:mm:ss)

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