Modomics - A Database of RNA Modifications

pI
The molecule is shown in a ball-and-stick representation with the following colors for atoms :
⬤ Hydrogen (H): white ⬤ Carbon (C): gray ⬤ Oxygen (O): red ⬤ Phosphorus (P): orange ⬤ Nitrogen (N): blue ⬤ Selenium (Se): gold ⬤ Sulfur (S): yellow
See the molecule on the similarity map

Summary

Full nameinosine-5'-monophosphate
Short namepI
MODOMICS code new2000009551A
MODOMICS code9551A
Nature of the modified residueNatural
RNAMods codeI
Residue unique ID217
Found in RNAYes
Related nucleosides113
RCSB ligands

I


Chemical information

Sum formulaC10H10N4O8P
Type of moietynucleotide
Degeneracynot aplicable
SMILESO[C@H]1[C@@H](O)[C@H]([n]2c3ncnc(=O)c3nc2)O[C@@H]1COP(=O)([O-])[O-]
logP-1.5586
TPSA179.17
Number of atoms23
Number of Hydrogen Bond Acceptors 1 (HBA1)9
Number of Hydrogen Bond Acceptors 2 (HBA2)11
Number of Hydrogen Bond Donors (HBD)2
InChIInChI=1S/C10H12N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1
InChIKeyGBRQNNWXTJXSJL-KQYNXXCUSA-L
Search the molecule in external databases ChEMBL  ChemAgora  PubChem Compound Database  Ligand Expo  ChemSpider  WIPO 

* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)

QM Data:

Dipole Magnitude [D]:43.043275162
Energy [Eh]:-1549.66995538673
HOMO [eV]:-8.5288
LUMO [eV]:1.2013
Gap [eV]:9.7301

Download QM Data:

Cube   .cube
Charges   charge.txt

Download Structures

2D   .png .mol .mol2 .sdf .pdb .smi
3D   .mol .mol2 .sdf .pdb


LC-MS Information

Monoisotopic massNone
Average mass345.182
[M+H]+ not available
Product ions not available
Normalized LC elution time * not available
LC elution order/characteristics not available

* normalized to guanosine (G), measured with a RP C-18 column with acetonitrile/ammonium acetate as mobile phase.

Last modification of this entry: Sept. 15, 2025