C₁₀H₁₂N₅O₁₁P₂ | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information


Molecule Type	nucleic acid
Residue Name (RNME)	_I1D
Formula	C₁₀H₁₂N₅O₁₁P₂
IUPAC InChI Key	VJIUZTHOGSFMJX-UUOKFMHZSA-N
IUPAC InChI	InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,14,18)(H,22,23)(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)[O-])O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O
Number of atoms	40
Net Charge	-3
Forcefield	multiple
Molecule ID	49
PDB hetId	GDP
Visibility	Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

¹H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
	Angles
	Dihedrals

Data

Current Processing State	Completed
Total Processing Time	0:00:15 (hh:mm:ss)

Other conformers for this molecule (1-25 of 25)

Compare All Topologies (26)RMSD Matrix (26)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Date	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
240190	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-21	ATB	Public	6.220	Compare with
35945	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-23	ATB	Public	15.317	Compare with
35925	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-05	ATB	Public	12.603	Compare with
35787	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-25	ATB	Public	22.243	Compare with
35710	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-18	ATB	Public	18.655	Compare with
34818	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-11-07	ATB	Public	13.835	Compare with
288948	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-21	ATB	Public	8.181	Compare with
240211	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	8.128	Compare with
240158	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	13.441	Compare with
35938	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-15	ATB	Public	8.904	Compare with
35920	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-06	ATB	Public	16.700	Compare with
35763	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-23	ATB	Public	22.873	Compare with
35667	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-15	ATB	Public	26.346	Compare with
22219	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2014-11-27	ATB	Public	37.677	Compare with
289810	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	27.709	Compare with
240232	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	11.163	Compare with
240206	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	26.344	Compare with
41614	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-04-09	ATB	Public	18.403	Compare with
35930	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-06	ATB	Public	23.880	Compare with
35916	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-06	ATB	Public	4.498	Compare with
35711	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-21	ATB	Public	-6.175	Compare with
35654	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-15	ATB	Public	14.635	Compare with
9111	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2014-06-24	ATB	Public	14.001	Compare with
289536	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	27.859	Compare with
240219	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public	6.022	Compare with

Previous Page Next Page

Similar compounds (1-41 of 41)

Molid	Formula	Iupac	Common Name	Atoms	Charge	Date	Curation	Visibility	Details
28163	C₁₀H₁₁N₅O₁₁P₂	-	-	39	-2	2015-12-22	ATB	Public
303876	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-03-16	ATB	Public
35920	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-06	ATB	Public
240206	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
288948	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-21	ATB	Public
35763	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-23	ATB	Public
41614	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-04-09	ATB	Public
34818	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-11-07	ATB	Public
35930	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-06	ATB	Public
240219	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
22219	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2014-11-27	ATB	Public
289810	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
35916	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-06	ATB	Public
240190	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-21	ATB	Public
35711	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-21	ATB	Public
35945	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-23	ATB	Public
32236	C₁₀H₁₅N₅O₁₁P₂	-	-	43	0	2016-07-02	ATB	Public
315148	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-06-06	ATB	Public
35667	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-15	ATB	Public
35925	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-05	ATB	Public
240211	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
9111	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2014-06-24	ATB	Public
289536	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
35654	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-15	ATB	Public
350234	C₁₀H₁₅N₅O₁₁P₂	-	-	43	0	2019-01-17	ATB	Public
35787	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-25	ATB	Public
240158	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
35710	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-18	ATB	Public
35938	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2017-01-15	ATB	Public
240232	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-02-22	ATB	Public
35663	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-15	Error	Public	Error
35650	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-13	Error	Public	Error
323649	C₁₀H₁₂N₅O₁₁P₂	-	-	40	0	2018-06-21	Error	Public	Error
317574	C₁₀H₁₂N₅O₁₁P₂	-	-	40	0	2018-06-08	Error	Public	Error
35669	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-19	Error	Public	Error
35660	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-12-15	Error	Public	Error
268521	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-2	2017-11-02	Error	Public	Error
35063	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-11-16	Error	Public	Error
317596	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2018-06-08	Error	Public	Error
34964	C₁₀H₁₂N₅O₁₁P₂	-	-	40	-3	2016-11-10	Error	Public	Error
317594	C₁₀H₁₂N₅O₁₁P₂	-	-	40	0	2018-06-08	Error	Public	Error

Previous Page Next Page

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

Previous Page Next Page

Calculated Solvation Free Energy

Access to this feature is currently restricted

Automated Topology Builder (ATB) and Repository
Version 3.0

C₁₀H₁₂N₅O₁₁P₂ | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

¹H NMR Spectrum

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-25 of 25)

Similar compounds (1-41 of 41)

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

Automated Topology Builder (ATB) and Repository Version 3.0

C10H12N5O11P2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Flag Topology

Thank you !

Molecule Information

Format

Molecular Dynamics (MD) Files

X-Ray - Docking Files

NMR Parameters

1H NMR Spectrum

Topology History

Processing Information

QM Processing Stage

Data

Other conformers for this molecule (1-25 of 25)

Similar compounds (1-41 of 41)

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

Automated Topology Builder (ATB) and Repository
Version 3.0

C₁₀H₁₂N₅O₁₁P₂ | MD Topology | NMR | X-Ray

¹H NMR Spectrum