Uric acid (C5H4N4O3): structure, properties and hazards

Names and identifiers

IUPAC name: 7,9-dihydro-3H-purine-2,6,8-trione
Synonyms: urate, gout, purine end product
+ 37 more
Lithic acid, 2,6,8-trioxypurine, 2,6,8-trihydroxypurine, 7,9-Dihydro-1H-purine-2,6,8(3H)-trione, 2,6,8-Trioxopurine, 1H-Purine-2,6,8-triol, 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-, Purine-2,6,8(1H,3H,9H)-trione, 7,9-dihydro-3H-purine-2,6,8-trione, 2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione, Uricum acidum, Idelalisib metabolite m54, trioxopurine, DTXSID3042508, NSC-3975, 268B43MJ25, DTXCID1022508, CHEBI:17775, CHEBI:46823, DTXSID80953166, Urate, Sodium, Urate, Potassium, Urate, Monosodium, Acid, Uric, Acid Urate, Sodium, Urate, Sodium Acid, Acid Urate, Ammonium, Urate, Ammonium Acid, RefChem:6339, Uric Acid 1547, Urate Monohydrate, Sodium, Urate Monohydrate, Monosodium, CHEBI:27226, DTXCID501381224, 200-720-7, 8-hydroxyxanthine, 1H-purine-2,6,8(3H,7H,9H)-trione
Molecular formula: C₅H₄N₄O₃
Empirical formula: C₅H₄N₄O₃
Molecular weight: 168.11 g/mol
Exact mass: 168.02834
CAS number: 69-93-0
PubChem CID: 1175
Canonical SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
Isomeric SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
InChI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms: 12
Rings: 2
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 4
H-bond acceptors: 3
Rotatable bonds: 0
TPSA (Å²): 114.4 computed here · PubChem 99.3
Formal charge: 0
XLogP3: -1.9 PubChem
Complexity: 332 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C35.72%
H2.40%
N33.33%
O28.55%

Isotope pattern

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: -1.77 Crippen (Wildman and Crippen 1999)
log S (water solubility): -0.32 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.08 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 168.11
log P ≤ 5 (Crippen): -1.77
H-bond donors ≤ 5: 4
H-bond acceptors ≤ 10: 3

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 96.8% (30 of 31) of all reports.[1]

Safety data sheets on the supplier’s page: AstaTech, Inc., Fluorochem, Enamine.

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

Data last updated 2026-10-14.