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Molecule
Uric Acid
CAS: 69-93-2 · C5H4N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69-93-2
- Molecular Formula
- C5H4N4O3
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
69-93-2
SMILES
Oc1nc(O)c2nc(O)[nH]c2n1
InChI Key
LEHOTFFKMJEONL-UHFFFAOYSA-N
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)
Names and Synonyms
- Uric Acid Common Name
- 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro- Synonym
- Uric acid Synonym
- 7,9-Dihydro-1H-purine-2,6,8(3H)-trione Synonym
- Lithic acid Synonym
- Purine-2,6,8(1H,3H,9H)-trione Synonym
- 2,6,8-Trioxypurine Synonym
- 1H-Purine-2,6,8-triol Synonym
- 2,6,8-Trioxopurine Synonym
- 2,6,8-Trihydroxypurine Synonym
- NSC 3975 Synonym
- Uric acid hyperuricemia Synonym
- 2,3,6,7,8,9-Hexahydro-1H-purine-2,6,8-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.112 g/mol | RDKit | |
| 169.12 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Uric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C=2NC(=O)NC2N1 | CAS Common Chemistry |
| Density | 1.003-1.010 g/cm3 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310 °C (decomp) | CAS Common Chemistry |
| Name | Uric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.15000000000002 Ų | RDKit |
| 115.15 Ų | RDKit | |
| 109.44 Ų | chempirical lib | |
| LogP | -0.5303000000000002 | RDKit |
| -0.5303 | RDKit | |
| Molar Refractivity | 36.67810000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.028339988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 168.11 g/mol. Edit any field — others recompute live.
