Back to Search
Oxipurinol
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
Names and Synonyms:
Oxipurinol
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
4H-Pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione, 1,7-dihydro-
Alloxanthine
Oxipurinol
Oxypurinol
4,6-Dihydroxypyrazolo[3,4-d]pyrimidine
Oxoallopurinol
1H-Pyrazolo[3,4-d]pyrimidin-4,6-diol
BW 55-5
1H,3H,9H-Alloxanthine
4,6-Dioxopyrazolo[3,4-d]pyrimidine
NSC 76239
Oxyprim
1H,4H,5H,6H,7H-Pyrazolo[3,4-d]pyrimidine-4,6-dione
Identifiers:
SMILES:
O=c1nc2[nH][nH]cc-2c(O)n1
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)
Key Properties
Melting Point
>300 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.11 g/mol | CAS Common Chemistry |
| 152.113 g/mol | RDKit | |
| 152.033425368 g/mol | RDKit | |
| 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 |
| LogP | -0.6966000000000003 | RDKit |
| Molar Refractivity | 35.29020000000001 | RDKit |
