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Molecule
Allopurinol
CAS: 315-30-0 · C5H4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 315-30-0
- Molecular Formula
- C5H4N4O
- Molecular Mass
- 136.11 g/mol
Identifiers
CAS Registry Number
315-30-0
SMILES
Oc1ncnc2n[nH]cc12
InChI Key
OFCNXPDARWKPPY-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
Names and Synonyms
- Allopurinol Common Name
- 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro- Synonym
- 1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym
- BW 56-158 Synonym
- Allopurinol Synonym
- HPP Synonym
- Zyloprim Synonym
- Zyloric Synonym
- 4-Hydroxypyrazolo[3,4-d]pyrimidine Synonym
- Allopurinol(I) Synonym
- Milurit Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4-ol Synonym
- 4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine Synonym
- Bloxanth Synonym
- Foligan Synonym
- Epidropal Synonym
- Uricemil Synonym
- Urosin Synonym
- Allopur Synonym
- Uriprim Synonym
- Atisuril Synonym
- Gotax Synonym
- Gichtex Synonym
- 4-Oxopyrazolo[3,4-d]pyrimidine Synonym
- Sllo-puren Synonym
- Cellidrin Synonym
- Cosuric Synonym
- Caplenal Synonym
- Ketanrift Synonym
- Monarch Synonym
- BW 15658 Synonym
- Riball Synonym
- Anoprolin Synonym
- Alositol Synonym
- Urtias Synonym
- NSC 1390 Synonym
- Bleminol Synonym
- Ketobun A Synonym
- Suspendol Synonym
- Hexanurat Synonym
- Uripurinol Synonym
- Takanarumin Synonym
- Lysuron Synonym
- Urobenyl Synonym
- Nektrohan Synonym
- Urbol Synonym
- Allurtal Synonym
- Xanturat Synonym
- Geapur Synonym
- Lopurin Synonym
- Dabroson Synonym
- Anzief Synonym
- Miniplanor Synonym
- Apurol Synonym
- Sigapurol Synonym
- Apurin Synonym
- Remid Synonym
- Allozym Synonym
- Hamarin Synonym
- Aloral Synonym
- Ledopur Synonym
- Embarin Synonym
- Adenock Synonym
- Apulonga Synonym
- NSC 101655 Synonym
- 1,5-Dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one Synonym
- Aloprim Synonym
- Alopurinol Synonym
- 1H,4H,7H-Pyrazolo[3,4-d]pyrimidin-4-one Synonym
- 1H,4H,5H-Pyrazolo[3,4-d]pyrimidin-4-one Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.11 g/mol | CAS Common Chemistry |
| 136.114 g/mol | RDKit | |
| 137.122 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CNC=2NN=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C | CAS Common Chemistry |
| Name | Allopurinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.69 Ų | RDKit |
| 69.31 Ų | chempirical lib | |
| LogP | 0.058499999999999885 | RDKit |
| 0.0585 | RDKit | |
| Molar Refractivity | 33.3485 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.038510748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 136.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4O.
