Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Inosine 5'-monophosphate

Graphical representations:

Inosine 5'-monophosphate image

View large 3D structure

Molecular Formula: C10 H13 N4 O8 P

Natural Isotopic Abundance Mass: 348.2059810000

Mono-Isotopic Molecular Masses:

  • C12N14: 348.047099925
  • C13N14: 358.080648303
  • C12N15: 352.035239498
  • C13N15: 362.0687878757

InChI String: InChI=1S/C10H13N4O8P/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,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

isomeric SMILES: C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

canonical SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O

IUPAC: IUPAC systematic
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

PubChem Substance (SID):   85164998   151738   3430
PubChem Compound (CID):   8582
KEGG: Compound ID   C00130
CAS Registry IDs:   131-99-7   138240-72-9   485-83-6
PDB Chemical Component   IMP
Miscellaneous Databases and IDs:   CHEBI 17202   EINECS 205-045-1

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,