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Substance Name: 1,3-Dimethyluric acid
RN: 944-73-0
UNII: C222JTI9I3
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H8-N4-O3

Molecular Weight

  • 196.1652
 
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Names and Synonyms

Name of Substance

  • 1,3-Dimethyluric acid

Synonyms

  • 1,3-Dimethyluric acid
  • 4-26-00-02622 (Beilstein Handbook Reference)
  • 7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione
  • Ba 2751
  • BRN 0193698
  • EINECS 213-410-1
  • NSC 95854
  • Oxytheophylline
  • UNII-C222JTI9I3

Systematic Names

  • 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-
  • 7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione
  • Uric acid, 1,3-dimethyl- (6CI,7CI,8CI)
  • Uric acid, 1,3-dimethyl- (VAN) (8CI)

Registry Numbers

CAS Registry Number

  • 944-73-0

FDA UNII

  • C222JTI9I3

System Generated Number

  • 0000944730

Structure Descriptors

InChI

1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

InChIKey

OTSBKHHWSQYEHK-UHFFFAOYSA-N

Smiles

Cn1c(=O)n(C)c2[nH]c(=O)[nH]c2c1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2gm/kg (2000mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #93-43463,
rat LD50 oral > 2gm/kg (2000mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #93-43463,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.52 (none)   EXP
Water Solubility 520 mg/L 18 EXP
Vapor Pressure 1.51E-08 mm Hg 25 EST
Henry's Law Constant 5.77E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.34E-11 cm3/molecule-sec 25 EST

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