C₁₀H₁₂N₅O₁₄P₃ | MD Topology | NMR | X-Ray

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Molecule Information


Molecule Type	nucleic acid
Residue Name (RNME)	GTP
Formula	C₁₀H₁₂N₅O₁₄P₃
IUPAC InChI Key	YWEYIYDMHSLSIL-UUOKFMHZSA-N
IUPAC InChI	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,14,18)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)	O[C@@H]1[C@@H](CO[P@](=[O-])(O[P@](=[O-])(O[P@@](=O)(O)[O-])O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O
Number of atoms	44
Net Charge	-4
Forcefield	multiple
Molecule ID	76
Tautomer Group ID	None
PDB hetId	GTP
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

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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)		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 State	Completed
Total Processing Time	1 day, 13:46:06 (hh:mm:ss)

Other conformers for this molecule (1-51 of 51)

Compare All Topologies (52)RMSD Matrix (52)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
36066	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	26.310	Compare with
35687	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	14.104	Compare with
289537	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-3.393	Compare with
22061	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-46.865	Compare with
240151	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	4.308	Compare with
35786	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	8.865	Compare with
289817	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	15.034	Compare with
26084	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	31.685	Compare with
240161	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	14.667	Compare with
35915	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	13.550	Compare with
34815	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	21.144	Compare with
240194	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	22.790	Compare with
35923	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	19.138	Compare with
35661	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	8.848	Compare with
240208	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-1.537	Compare with
35929	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	12.759	Compare with
35664	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	1.970	Compare with
240212	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	1.120	Compare with
35937	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	21.205	Compare with
35670	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-1.149	Compare with
240230	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	2.854	Compare with
35944	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	9.508	Compare with
35674	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	24.484	Compare with
255462	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	11.894	Compare with
36063	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	41.260	Compare with
289534	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	14.676	Compare with
35685	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-3.338	Compare with
9132	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	11.921	Compare with
240140	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	17.631	Compare with
35766	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-26.891	Compare with
289808	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	27.119	Compare with
22218	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	8.761	Compare with
240157	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	1.359	Compare with
35790	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	22.237	Compare with
26270	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	5.456	Compare with
240170	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	12.330	Compare with
35918	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	5.195	Compare with
35659	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	17.726	Compare with
240197	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	11.784	Compare with
35924	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	39.268	Compare with
35662	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	12.217	Compare with
240209	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	8.338	Compare with
35932	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	-17.609	Compare with
35666	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	1.891	Compare with
240214	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	15.708	Compare with
35941	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	27.084	Compare with
35672	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	8.240	Compare with
240233	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	0.622	Compare with
35947	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	12.002	Compare with
286742	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	17.845	Compare with
35675	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public	12.973	Compare with

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Similar compounds (1-80 of 80)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Curation	Visibility
22061	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35924	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35662	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240194	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35918	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240161	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
303874	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35659	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35790	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
289817	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240151	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
360026	C₁₀H₁₄N₅O₁₄P₃	-	-	46	-2	ATB	Public
289537	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240140	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
350268	C₁₀H₁₆N₅O₁₄P₃	-	-	48	0	ATB	Public
35687	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
255462	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
286742	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
36063	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35675	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240233	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
327558	C₁₀H₁₆N₅O₁₄P₃	-	-	48	2	ATB	Public
32251	C₁₀H₁₆N₅O₁₄P₃	-	-	48	0	ATB	Public
35944	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35672	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240214	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
324979	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
26270	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35937	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35670	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240209	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
22218	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35929	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35664	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240197	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
9132	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35923	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240170	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35661	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35915	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
302612	C₁₀H₁₃N₅O₁₄P₃	-	-	45	-3	ATB	Public
240157	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35786	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
289808	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35766	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
289534	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
36066	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35685	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
34815	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35947	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35674	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240230	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
29423	C₁₀H₁₀N₅O₁₄P₃	-	-	42	-4	ATB	Public
35941	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240212	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
324978	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
26084	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35932	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
35666	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
240208	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	ATB	Public
305011	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
35652	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
35785	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
35649	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
35062	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
323363	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public
320802	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public
305007	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public
35653	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
363722	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public
35651	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
240141	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
357130	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public
268520	C₁₀H₁₂N₅O₁₄P₃	-	5'-O-[({[(Hydroxypho ...	44	-3	Error	Public
35064	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
253682	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
332040	C₁₀H₁₂N₅O₁₄P₃	-	5'-O-[({[(Hydroxypho ...	44	-3	Error	Public
327203	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public
35671	C₁₀H₁₂N₅O₁₄P₃	-	-	44	-4	Error	Public
323358	C₁₀H₁₂N₅O₁₄P₃	-	-	44	0	Error	Public

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Conditions of Use

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Solvent >	Experimental Value (kJ.mol^-1)	Experimental Uncertainty (kJ.mol^-1)	Doi

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Calculated Solvation Free Energy

Access to this feature is currently restricted

Automated Topology Builder (ATB) and Repository
Version 3.0

C₁₀H₁₂N₅O₁₄P₃ | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

¹H NMR Spectrum

Fragment-Based Charges

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-51 of 51)

Similar compounds (1-80 of 80)

Conditions of Use

ATB Pipeline Setting

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Submit New Solvation Free Energy Computation

Contact

Contributors

Supported By

Automated Topology Builder (ATB) and Repository Version 3.0

C10H12N5O14P3 | MD Topology | NMR | X-Ray

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Flag Topology

Thank you !

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

1H NMR Spectrum

Fragment-Based Charges

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-51 of 51)

Similar compounds (1-80 of 80)

Conditions of Use

ATB Pipeline Setting

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Submit New Solvation Free Energy Computation

Contact

Contributors

Supported By

Automated Topology Builder (ATB) and Repository
Version 3.0

C₁₀H₁₂N₅O₁₄P₃ | MD Topology | NMR | X-Ray

¹H NMR Spectrum