C10H12N5O11P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typenucleic acid
Residue Name (RNME)_I1D
FormulaC10H12N5O11P2
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 atoms40
Net Charge-3
Forcefieldmultiple
Molecule ID49
PDB hetId GDP
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

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.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:00:15 (hh:mm:ss)

Other conformers for this molecule (1-28 of 28)

Compare All Topologies (29)RMSD Matrix (29)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
479695 C10H12N5O11P2 - 40 -3 ATB 5.497 Compare with
35930 C10H12N5O11P2 - 40 -3 ATB 23.880 Compare with
35945 C10H12N5O11P2 - 40 -3 ATB 15.317 Compare with
240158 C10H12N5O11P2 - 40 -3 ATB 13.441 Compare with
22219 C10H12N5O11P2 - 40 -3 ATB 37.677 Compare with
240206 C10H12N5O11P2 - 40 -3 ATB 26.344 Compare with
35654 C10H12N5O11P2 - 40 -3 ATB 14.635 Compare with
240219 C10H12N5O11P2 - 40 -3 ATB 6.022 Compare with
35710 C10H12N5O11P2 - 40 -3 ATB 18.655 Compare with
288948 C10H12N5O11P2 - 40 -3 ATB 8.181 Compare with
35763 C10H12N5O11P2 - 40 -3 ATB 22.873 Compare with
289810 C10H12N5O11P2 - 40 -3 ATB 27.709 Compare with
35916 C10H12N5O11P2 - 40 -3 ATB 4.498 Compare with
479174 C10H12N5O11P2 - 40 -3 ATB 2.295 Compare with
35925 C10H12N5O11P2 - 40 -3 ATB 12.603 Compare with
35938 C10H12N5O11P2 - 40 -3 ATB 8.904 Compare with
41614 C10H12N5O11P2 - 40 -3 ATB 18.403 Compare with
9111 C10H12N5O11P2 - 40 -3 ATB 14.001 Compare with
240190 C10H12N5O11P2 - 40 -3 ATB 6.220 Compare with
34818 C10H12N5O11P2 - 40 -3 ATB 13.835 Compare with
240211 C10H12N5O11P2 - 40 -3 ATB 8.128 Compare with
35667 C10H12N5O11P2 - 40 -3 ATB 26.346 Compare with
240232 C10H12N5O11P2 - 40 -3 ATB 11.163 Compare with
35711 C10H12N5O11P2 - 40 -3 ATB -6.175 Compare with
289536 C10H12N5O11P2 - 40 -3 ATB 27.859 Compare with
35787 C10H12N5O11P2 - 40 -3 ATB 22.243 Compare with
366167 C10H12N5O11P2 - 40 -3 ATB -8.607 Compare with
35920 C10H12N5O11P2 - 40 -3 ATB 16.700 Compare with
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Similar compounds (1-52 of 52)

Molid  Formula  Iupac  Atoms  Charge  Curation 
35945 C10H12N5O11P2 - 40 -3 ATB
35930 C10H12N5O11P2 - 40 -3 ATB
32236 C10H15N5O11P2 - 43 0 ATB
315148 C10H12N5O11P2 - 40 -3 ATB
35920 C10H12N5O11P2 - 40 -3 ATB
479174 C10H12N5O11P2 - 40 -3 ATB
22219 C10H12N5O11P2 - 40 -3 ATB
289810 C10H12N5O11P2 - 40 -3 ATB
35787 C10H12N5O11P2 - 40 -3 ATB
288948 C10H12N5O11P2 - 40 -3 ATB
35711 C10H12N5O11P2 - 40 -3 ATB
240232 C10H12N5O11P2 - 40 -3 ATB
240211 C10H12N5O11P2 - 40 -3 ATB
360025 C10H13N5O11P2 - 41 -2 ATB
240190 C10H12N5O11P2 - 40 -3 ATB
35654 C10H12N5O11P2 - 40 -3 ATB
350234 C10H15N5O11P2 - 43 0 ATB
41614 C10H12N5O11P2 - 40 -3 ATB
35938 C10H12N5O11P2 - 40 -3 ATB
34818 C10H12N5O11P2 - 40 -3 ATB
35925 C10H12N5O11P2 - 40 -3 ATB
479695 C10H12N5O11P2 - 40 -3 ATB
28163 C10H11N5O11P2 - 39 -2 ATB
303876 C10H12N5O11P2 - 40 -3 ATB
35916 C10H12N5O11P2 - 40 -3 ATB
9111 C10H12N5O11P2 - 40 -3 ATB
289536 C10H12N5O11P2 - 40 -3 ATB
35763 C10H12N5O11P2 - 40 -3 ATB
35710 C10H12N5O11P2 - 40 -3 ATB
240219 C10H12N5O11P2 - 40 -3 ATB
35667 C10H12N5O11P2 - 40 -3 ATB
366167 C10H12N5O11P2 - 40 -3 ATB
240206 C10H12N5O11P2 - 40 -3 ATB
360022 C10H15N5O11P2 - 43 0 ATB
240158 C10H12N5O11P2 - 40 -3 ATB
35650 C10H12N5O11P2 - 40 -3 Error
323649 C10H12N5O11P2 - 40 0 Error
34964 C10H12N5O11P2 - 40 -3 Error
317594 C10H12N5O11P2 - 40 0 Error
397302 C10H7N5O11P2 - 35 -2 Error
372916 C10H7N5O11P2 - 35 -2 Error
35669 C10H12N5O11P2 - 40 -3 Error
367193 C10H12N5O11P2 - 40 -4 Error
35663 C10H12N5O11P2 - 40 -3 Error
35063 C10H12N5O11P2 - 40 -3 Error
317596 C10H12N5O11P2 - 40 -3 Error
317574 C10H12N5O11P2 - 40 0 Error
397308 C10H7N5O11P2 - 35 -2 Error
379827 C10H7N5O11P2 - 35 -2 Error
268521 C10H12N5O11P2 - 40 -2 Error
367194 C10H12N5O11P2 - 40 -6 Error
35660 C10H12N5O11P2 - 40 -3 Error
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