C10H12N5O13P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typenucleic acid
Residue Name (RNME)_I1F
FormulaC10H12N5O13P3
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
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]=[CH]=[N]=C2N
Number of atoms43
Net Charge-4
Forcefieldmultiple
Molecule ID51
PDB hetId ATP
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) 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.

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Data

Current Processing StateCompleted
Total Processing Time0:00:01 (hh:mm:ss)

Other conformers for this molecule (1-6 of 6)

Compare All Topologies (7)RMSD Matrix (7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
253674 C10H12N5O13P3 - 43 -4 ATB 15.674 Compare with
20683 C10H12N5O13P3 - 43 -4 ATB 12.225 Compare with
20713 C10H12N5O13P3 - 43 -4 ATB 1.250 Compare with
17641 C10H12N5O13P3 - 43 -4 ATB 11.505 Compare with
20684 C10H12N5O13P3 - 43 -4 ATB -15.323 Compare with
9104 C10H12N5O13P3 - 43 -4 ATB 7.000 Compare with
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Similar compounds (1-40 of 40)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
20683 C10H12N5O13P3 - 43 -4 ATB
363171 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
357876 C10H11N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 42 -3 ATB
26844 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
370160 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
36179 C10H16N5O13P3 - 47 0 ATB
356610 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
20713 C10H12N5O13P3 - 43 -4 ATB
365521 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
35819 C10H16N5O13P3 - 47 0 ATB
253674 C10H12N5O13P3 - 43 -4 ATB
17641 C10H12N5O13P3 - 43 -4 ATB
361842 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
325575 C10H12N5O13P3 - 43 -4 ATB
357728 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
26831 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
36159 C10H16N5O13P3 - 47 0 ATB
342560 C10H16N5O13P3 - 47 0 ATB
20684 C10H12N5O13P3 - 43 -4 ATB
35629 C10H16N5O13P3 - 47 0 ATB
253548 C10H16N5O13P3 - 47 0 ATB
9104 C10H12N5O13P3 - 43 -4 ATB
103002 C10H16N5O13P3 - 47 0 ATB
305798 C10H12N5O13P3 - 43 -4 ATB
357609 C10H14N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 45 0 ATB
24624 C10H16N5O13P3 - 47 0 ATB
367428 C10H16N5O13P3 - 47 0 ATB
340235 C10H10N5O13P3 - 41 0 Error Error
34311 C10H12N5O13P3 - 43 -4 Error Error
248881 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 -3 Error Error
304818 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 -3 Error Error
32227 C10H16N5O13P3 - 47 0 Error Error
246246 C10H12N5O13P3 - 43 -4 Error Error
367983 C10H12N5O13P3 - 43 -4 Error Error
302772 C10H10N5O13P3 - 41 -4 Error Error
364494 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 0 Error Error
361841 C10H13N5O13P3 - 44 -1 Error Error
29013 C10H12N5O13P3 - 43 -4 Error Error
36067 C10H16N5O13P3 - 47 0 Processing Error
271918 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 Error Error
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