Back to Search

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.

External Resources

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

Recent Searches

Acetone
Ethanol
Navigate
esc Close