C10H13N5O13P3 | MD Topology | NMR | X-Ray

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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing Time0:04:03 (hh:mm:ss)
Error recordedUnsupported bond length encountered: 0.88nm (C4-H5). This often indicates there is an error in the submitted structure.

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z8PC
FormulaC10H13N5O13P3
IUPAC InChI Key
CRGDGGQCXKQNDY-KQYNXXCUSA-N
IUPAC InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1,11H2,(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms44
Net Charge-3
Forcefieldmultiple
Molecule ID271918
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

ATB Pipeline Setting

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