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Allopurinol
CAS: 315-30-0 | C5H4N4O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
315-30-0
Molecular Formula:
C5H4N4O
Molecular Mass:
136.11 g/mol
Names and Synonyms:
Allopurinol
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
BW 56-158
Allopurinol
HPP
Zyloprim
Zyloric
4-Hydroxypyrazolo[3,4-d]pyrimidine
Allopurinol(I)
Milurit
1H-Pyrazolo[3,4-d]pyrimidin-4-ol
4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine
Bloxanth
Foligan
Epidropal
Uricemil
Urosin
Allopur
Uriprim
Atisuril
Gotax
Gichtex
4-Oxopyrazolo[3,4-d]pyrimidine
Sllo-puren
Cellidrin
Cosuric
Caplenal
Ketanrift
Monarch
BW 15658
Riball
Anoprolin
Alositol
Urtias
NSC 1390
Bleminol
Ketobun A
Suspendol
Hexanurat
Uripurinol
Takanarumin
Lysuron
Urobenyl
Nektrohan
Urbol
Allurtal
Xanturat
Geapur
Lopurin
Dabroson
Anzief
Miniplanor
Apurol
Sigapurol
Apurin
Remid
Allozym
Hamarin
Aloral
Ledopur
Embarin
Adenock
Apulonga
NSC 101655
1,5-Dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
Aloprim
Alopurinol
1H,4H,7H-Pyrazolo[3,4-d]pyrimidin-4-one
1H,4H,5H-Pyrazolo[3,4-d]pyrimidin-4-one
1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one
Identifiers:
SMILES:
Oc1ncnc2n[nH]cc12
InChI:
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
Key Properties
Melting Point
>350 °C
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 | 136.11 g/mol | CAS Common Chemistry |
| 136.114 g/mol | RDKit | |
| 136.038510748 g/mol | RDKit | |
| 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 |
| LogP | 0.058499999999999885 | RDKit |
| Molar Refractivity | 33.3485 | RDKit |
