allopurinol
C₅H₄N₄O·136.110 g/mol·CID 135401907
IUPAC: 1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
Also known as: 315-30-0, 1H-Pyrazolo[3,4-d]pyrimidin-4-ol, Zyloric, Suspendol, Takanarumin (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
136.110g/mol
Exact Mass
136.038511Da
Monoisotopic Mass
136.038511Da
XLogP
-0.7
Polar Surface Area
70.1Ų
Complexity
190
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
0
Heavy Atoms
10
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 136.1 g/mol
MW ≤ 500
✓ -0.7
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H301Toxic if swallowedH317May cause an allergic skin reaction
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
Isomers8 compounds with formula C₅H₄N₄O
1,7-dihydropurin-6-one
CID 135398638 · 136.1 g/mol
3,7-dihydropurin-6-one
CID 790 · 136.1 g/mol
1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
CID 135460353 · 136.1 g/mol
7,9-dihydropurin-8-one
CID 229771 · 136.1 g/mol
3,7-dihydropurin-2-one
CID 75323 · 136.1 g/mol
3,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 135403816 · 136.1 g/mol
5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 585782 · 136.1 g/mol
3,6-dihydroimidazo[4,5-d]pyridazin-7-one
CID 135431269 · 136.1 g/mol