Xanthine
Properties
- Molecular formula
- C5H4N4O2
- Molar mass
- 152.11 g/mol
- Exact mass
- 152.0334 Da
- Melting point
- 345 °C (decomposes)
- logP
- -0.24Crippen estimate
- Polar surface area
- 94.9 Ų
- H-bond donors / acceptors
- 3 / 5
- Rotatable bonds
- 0
Hazards
Warning
- H317 May cause an allergic skin reaction85.4% of notifiers
- H319 Causes serious eye irritation95.1% of notifiers
Aggregated from 82 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
69-89-6SMILES
Oc1nc(O)c2nc[nH]c2n1InChIKey
LRFVTYWOQMYALW-UHFFFAOYSA-NInChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
22 names · show all
- 1H-Purine-2,6-dione, 3,9-dihydro-
- 1H-Purine-2,6-dione, 3,7-dihydro-
- 3,9-Dihydro-1H-purine-2,6-dione
- 2,6-Dioxopurine
- Isoxanthine
- Purine-2,6(1H,3H)-dione
- Xanthic oxide
- 9H-Purine-2,6(1H,3H)-dione
- Pseudoxanthine
- 1H-Purine-2,6-diol
- 2,6-Dioxo-1,2,3,6-tetrahydropurine
- Xanthin
- Xan
- 1H,3H,7H-Xanthine
- 3,9-Dihydropurine-2,6-dione
- NSC 14664
- 1H,3H,9H-Xanthine
- 1H-Purine-2,6(3H,7H)-dione
- 2,3,6,9-Tetrahydro-1H-purine-2,6-dione
- 2-Hydroxy-6,7-dihydro-1H-purin-6-one
- 3,7-Dihydropurine-2,6-dione
- 2-Hydroxy-6,9-dihydro-1H-purin-6-one
Work with Xanthine
Similar compounds
6-Thioxanthine2002-59-763 % similar
2-Thioxanthine2487-40-363 % similar
Hypoxanthine68-94-055 % similar
N2-Acetylguanine19962-37-951 % similar
3H-1,2,3-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione1468-26-448 % similar
7-Deazaxanthine39929-79-848 % similar
Uric acid69-93-248 % similar
Lumazine487-21-845 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds