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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 Weight:
136.114 g/mol
Names and Synonyms:
Allopurinol
1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one
1H,4H,5H-Pyrazolo[3,4-d]pyrimidin-4-one
1H,4H,7H-Pyrazolo[3,4-d]pyrimidin-4-one
Alopurinol
Aloprim
1,5-Dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
NSC 101655
Apulonga
Adenock
Embarin
Ledopur
Aloral
Hamarin
Allozym
Remid
Apurin
Sigapurol
Apurol
Miniplanor
Anzief
Dabroson
Lopurin
Geapur
Xanturat
Allurtal
Urbol
Nektrohan
Urobenyl
Lysuron
Takanarumin
Uripurinol
Hexanurat
Suspendol
Ketobun A
Bleminol
NSC 1390
Urtias
Alositol
Anoprolin
Riball
BW 15658
Monarch
Ketanrift
Caplenal
Cosuric
Cellidrin
Sllo-puren
4-Oxopyrazolo[3,4-d]pyrimidine
Gichtex
Gotax
Atisuril
Uriprim
Allopur
Urosin
Uricemil
Epidropal
Foligan
Bloxanth
4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidin-4-ol
Milurit
Allopurinol(I)
4-Hydroxypyrazolo[3,4-d]pyrimidine
Zyloric
Zyloprim
HPP
Allopurinol
BW 56-158
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.114 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.038510748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.058499999999999885 | RDKit |
| molecular_mass | 136.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=CNC=2NN=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >350 °C None | Legacy Database |
| cas-name | Allopurinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.3485 | RDKit |
