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Inosine

Athanor · official

C10H12N4O5 · 268.23 g/mol

IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Also called Ino, hypoxanthine riboside

Nucleic acid parts
Open in Athanor
The structure of Inosine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Synonyms
Ino, hypoxanthine riboside, Hypoxanthosine
+ 37 more

Ribonosine, Atorel, Oxiamin, Hypoxanthine riboside, Trophicardyl, Selfer, Hypoxanthine D-riboside, 9-beta-D-Ribofuranosylhypoxanthine, Hypoxanthine ribonucleoside, Hypoxanthine nucleoside, Inosina, Inosinum, Inotin, INO 495, DTXSID2045993, 5A614L51CT, NSC-20262, 9-beta-D-ribofuranosyl-9H-purin-6-ol, 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one, DTXCID0025993, CHEBI:17596, 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one, 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one, 9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-1H-purin-6-one, 9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6,9-dihydro-1H-purin-6-one, 9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6,9-dihydro-3H-purin-6-one, RefChem:791048, D06BB05, G01AX02, S01XA10, 9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-3H-purin-6-one, 200-390-4, Panholic-L, Pantholic-L, (-)-Inosine, Inosie, iso-prinosine

Molecular formula
C10H12N4O5
Empirical formula
C10H12N4O5
Molecular weight
268.23 g/mol
Exact mass
268.08077
CAS number
58-63-9
PubChem CID
135398641
Canonical SMILES
C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Isomeric SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKey
UGQMRVRMYYASKQ-KQYNXXCUSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
19
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
4
H-bond acceptors
7
Rotatable bonds
2
TPSA (Ų)
133.5 computed here · PubChem 129
Formal charge
0
XLogP3
-1.3 PubChem
Complexity
405 PubChem
Stereocenters
4 definedCIP: C3: R · C5: R · C16: R · C18: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C44.78%
  • H4.51%
  • N20.89%
  • O29.82%

Isotope pattern

100%268.08113%269.0831.8%270.085271.088

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-2.27 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.29 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.75 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 268.23
  • log P ≤ 5 (Crippen): -2.27
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 7

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 91.3% (21 of 23) of all reports.[1]

Safety data sheets on the supplier’s page: Smolecule, LGC Standards, Clinivex.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.