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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 Weight:
152.113 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)
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.113 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.033425368 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 94.66 Ų | RDKit |
| Physical Properties | LogP | -0.6966000000000003 | RDKit |
| molecular_mass | 152.11 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Oxipurinol | Legacy Database | |
| cas-canonical-smile | O=C1NC(=O)C=2C=NNC2N1 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | >300 °C @ Solvent: Water | Legacy Database | |
| cas-name | Oxypurinol | Legacy Database | |
| wikipedia-name | Oxipurinol | Legacy Database | |
| Molar | Molar Refractivity | 35.29020000000001 | RDKit |
