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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
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- Registry Numbers
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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)
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
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-NSmiles
O=C1NC(=O)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.