Xanthine

Description

Xanthine · CAS 69-89-6 · C5H4N4O2. UNII 1AVZ07U9S7. Melting Point: > 300 °C; Solubility: 69; LogP: -0.73.

Identification

CAS Registry Number	69-89-6
PubChem CID	1188
Molecular formula	C5H4N4O2
IUPAC name	3,7-dihydropurine-2,6-dione
UNII (FDA)	1AVZ07U9S7

Computed Descriptors

Molecular Weight	152.11
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	152.03342538
Monoisotopic Mass	152.03342538
Topological Polar Surface Area	86.9
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Melting Point	> 300 °C
Solubility	69
LogP	-0.73
Dissociation Constants	7.53
Collision Cross Section	144.5 Ų [M+Na]+
Collision Cross Section	129.7 Ų [M+H]+
Collision Cross Section	122.2 Ų [M-H]-
Collision Cross Section	137.3 Ų [M+H]+

Physical description & handling notes

• Solid; [Merck Index] White odorless powder; [Alfa Aesar MSDS]
• Solid
• 0.069 mg/mL at 16 °C; 9.5 mg/mL (sodium salt)
• 124.36 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
• 152.65 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
• 138.11 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

Regulatory Status

Regulatory & Food Contact	CIR / INCI: Skin conditioning
GHS notification summary	3.7% (3 / 82)

GHS Hazard Classification

GHS notification summary	3.7% (3 / 82)
Reported hazard statements	H317 (85.4%), H319 (95.1%)

Documented Uses

• Found in animal organs, yeast, potatoes, coffee beans, and tea; [Merck Index] A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed) [ChemIDplus]
• Naturally produced by the body (endogenous).
• 1H-Purine-2,6-dione, 3,9-dihydro-: ACTIVE
• Xanthine is readily converted to uric acid. The enzyme xanthine oxidase makes uric acid from xanthine and hypoxanthine, which in turn are produced from other purines. In humans and higher primates, uric acid is the final oxidation (breakdown) product of purine metabolism and is excreted in urine.
• Adenine phosphoribosyltransferase deficiency (APRT)
• Adenylosuccinate Lyase Deficiency

Synonyms

xanthine; 69-89-6; 2,6-Dihydroxypurine; 2,6-dioxopurine; Xanthin; Isoxanthine; Xanthic oxide; 1H-Purine-2,6-diol; Pseudoxanthine; 9H-Purine-2,6-diol; 3,7-Dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-; Purine-2,6-diol; 3,7-dihydropurine-2,6-dione; 2,6(1,3)-Purinedion; 3,9-dihydro-1H-purine-2,6-dione

Frequently Asked Questions

What are the CAS number and molecular formula of Xanthine?

CAS 69-89-6; molecular formula C5H4N4O2; molecular weight — g/mol.

What other names is Xanthine known by?

xanthine, 69-89-6, 2,6-Dihydroxypurine, 2,6-dioxopurine, Xanthin, Isoxanthine.

What is the regulatory status of Xanthine?

Documented regulatory listings: CIR / INCI: Skin conditioning.

Is Xanthine classified as hazardous?

3.7% of GHS notifications report no hazard classification (3 of 82).

What are the key physical properties of Xanthine?

Melting Point: > 300 °C; Solubility: 69; LogP: -0.73; Dissociation Constants: 7.53.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.