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Substance Name: Xanthine
RN: 69-89-6
UNII: 1AVZ07U9S7
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N

Note

  • 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)

Molecular Formula

  • C5-H4-N4-O2

Molecular Weight

  • 152.113
 

Classification Codes

  • Mutation Data
  • Tumor Data
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Names and Synonyms

Name of Substance

  • Xanthine

MeSH Heading

  • Xanthine

Synonyms

  • 1H-Purine-2,6-diol
  • 2,6(1,3)-Purinedion
  • 2,6-Dioxo-1,2,3,6-tetrahydropurine
  • 2,6-Dioxopurine
  • 3,7-Dihydro-1H-purine-2,6-dione
  • 9H-Purine-2,6-(1H,3H)-dione
  • 9H-Purine-2,6-diol
  • AI3-52268
  • CCRIS 994
  • EINECS 200-718-6
  • EPA Pesticide Chemical Code 116900
  • Isoxanthine
  • NSC 14664
  • Pseudoxanthine
  • Purine-2,6-(1H,3H)-dione
  • Purine-2,6-diol
  • UNII-1AVZ07U9S7
  • USAF CB-17
  • XAN
  • Xanthic oxide
  • Xanthin
  • Xanthine

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-
  • 1H-Purine-2,6-dione, 3,9-dihydro-
  • Purine-2(3H),6(1H)-dione
  • Xanthine
  • Xanthine (VAN) (8CI)

Registry Numbers

CAS Registry Number

  • 69-89-6

FDA UNII

  • 1AVZ07U9S7

Other Registry Numbers

  • 16819-86-6
  • 28522-58-9
  • 33669-67-9
  • 42911-15-9
  • 51953-26-5
  • 6050-36-8
  • 6053-41-4

System Generated Number

  • 0000069896

Structure Descriptors

InChI

1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

InChIKey

LRFVTYWOQMYALW-UHFFFAOYSA-N

Smiles

c12c(c([nH]c([nH]1)=O)=O)[nH]cn2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 3333mg/kg (3333mg/kg)   French Medicament Patent Document. Vol. #2698M,
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   National Technical Information Service. Vol. AD277-689,

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 7.53 (none)   EXP
log P (octanol-water) -0.73 (none)   EXP
Water Solubility 69 mg/L 16 EXP
Vapor Pressure 2.64E-10 mm Hg 25 EST
Henry's Law Constant 3.73E-14 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.48E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.