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Substance Name: 1,3,7-Trimethyluric acid
RN: 5415-44-1
UNII: Z61UN6MHB7
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H10-N4-O3

Molecular Weight

  • 210.192
 
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Names and Synonyms

Name of Substance

  • 1,3,7-Trimethyluric acid

Synonyms

  • 1,3,7-Trimethyluric acid
  • 7,9-Dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione
  • BA 2753
  • EINECS 226-507-9
  • NSC 11259
  • NSC 95858
  • Trimethyl uric acid
  • UNII-Z61UN6MHB7

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 5415-44-1

FDA UNII

  • Z61UN6MHB7

System Generated Number

  • 0005415441

Structure Descriptors

InChI

1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

InChIKey

BYXCFUMGEBZDDI-UHFFFAOYSA-N

Smiles

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

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
pKa Dissociation Constant 6 (none)   EXP
log P (octanol-water) -0.37 (none)   EXP
Water Solubility 5500 mg/L 15 EXP
Vapor Pressure 7.23E-09 mm Hg 25 EST
Henry's Law Constant 1.27E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.40E-11 cm3/molecule-sec 25 EST

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