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Molecule
1H,3H,9H-Alloxanthine
CAS: 2465-59-0 · C5H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2465-59-0
- Molecular Formula
- C5H4N4O2
- Molecular Mass
- 152.11 g/mol
Identifiers
CAS Registry Number
2465-59-0
SMILES
O=c1nc2[nH][nH]cc-2c(O)n1
InChI Key
HXNFUBHNUDHIGC-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
Names and Synonyms
- 1H,3H,9H-Alloxanthine Synonym
- BW 55-5 Synonym
- Oxipurinol Synonym
- 1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione Synonym
- 4H-Pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione, 1,7-dihydro- Synonym
- Alloxanthine Synonym
- Oxipurinol Synonym
- Oxypurinol Synonym
- 4,6-Dihydroxypyrazolo[3,4-d]pyrimidine Synonym
- Oxoallopurinol Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4,6-diol Synonym
- 4,6-Dioxopyrazolo[3,4-d]pyrimidine Synonym
- NSC 76239 Synonym
- Oxyprim Synonym
- 1H,4H,5H,6H,7H-Pyrazolo[3,4-d]pyrimidine-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.11 g/mol | CAS Common Chemistry |
| 152.113 g/mol | RDKit | |
| 153.121 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxipurinol | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C=2C=NNC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Oxypurinol | CAS Common Chemistry |
| Oxipurinol | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.66 Ų | RDKit |
| 85.69 Ų | chempirical lib | |
| LogP | -0.6966000000000003 | RDKit |
| -0.6966 | RDKit | |
| Molar Refractivity | 35.29020000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.033425368 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
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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 = 152.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4O2.
