5-O-[(R)-{[(S)-{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol | C27H31N9O15P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G2RW
Common Name5-O-[(R)-{[(S)-{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol
Canonical SMILES (Daylight)
Number of atoms84
Net Charge-2
Molecule ID332039
ChemSpider ID61714409
Visibility Public
Molecule Tags

Force Field Parameters

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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Topology History

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) 1000 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.



Current Processing StateCompleted
Total Processing Time22:31:36 (hh:mm:ss)

Other conformers for this molecule (1-5 of 5)

Compare All Topologies (6)RMSD Matrix (6)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
324880 C27H31N9O15P2 - 84 -2 ATB N/A Compare with
331982 C27H31N9O15P2 - 84 -2 ATB N/A Compare with
314871 C27H31N9O15P2 - 84 -2 ATB N/A Compare with
325586 C27H31N9O15P2 - 84 -2 ATB N/A Compare with
307316 C27H31N9O15P2 - 84 -2 ATB N/A Compare with
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Similar compounds (1-10 of 10)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
325586 C27H31N9O15P2 - 84 -2 ATB
307316 C27H31N9O15P2 - 84 -2 ATB
324880 C27H31N9O15P2 - 84 -2 ATB
331982 C27H31N9O15P2 - 84 -2 ATB
314871 C27H31N9O15P2 - 84 -2 ATB
30948 C27H33N9O15P2 - 86 -2 ATB
325666 C27H31N9O15P2 - 84 -2 Error Error
307312 C27H31N9O15P2 - 84 -2 Error Error
325587 C27H31N9O15P2 - 84 -2 Error Error
331533 C27H31N9O15P2 - 84 -2 Error Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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