Uridinemonophosphate | C9H13N2O9P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DGUS
FormulaC9H13N2O9P
IUPAC InChI Key
DJJCXFVJDGTHFX-XVFCMESISA-N
IUPAC InChI
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
IUPAC Name
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Common NameUridinemonophosphate
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID568999
ChemSpider ID5808
ChEMBL ID 214393
PDB hetId U
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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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Data

Current Processing StateCompleted
Total Processing Time16:59:11 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
32377 C9H13N2O9P [(2R,3S,4R,5R)-5-(2, ... 34 0 ATB -9.054 Compare with
32219 C9H13N2O9P [(2R,3S,4R,5R)-5-(2, ... 34 0 ATB -15.343 Compare with
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Similar compounds (1-7 of 7)

Molid  Formula  Iupac  Atoms  Charge  Curation 
104481 C9H12N2O9P [(2R,3S,4R,5R)-5-(2, ... 33 -1 ATB
32377 C9H13N2O9P [(2R,3S,4R,5R)-5-(2, ... 34 0 ATB
9693 C9H11N2O9P - 32 -2 ATB
305582 C9H11N2O9P [(2R,3S,4R,5R)-5-(2, ... 32 -2 ATB
33000 C9H11N2O9P - 32 -2 ATB
32219 C9H13N2O9P [(2R,3S,4R,5R)-5-(2, ... 34 0 ATB
356819 C9H13N2O9P [(2R,3S,4R,5R)-5-(2, ... 34 -1 Error
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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