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Substance Name: 1,7-Dimethyluric acid
RN: 33868-03-0
UNII: Z633Z7KAJU
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N

Note

  • Urinary metabolite of caffeine.

Molecular Formula

  • C7-H8-N4-O3

Molecular Weight

  • 196.165
 
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Names and Synonyms

Name of Substance

  • 1,7-Dimethyluric acid

Synonyms

  • EINECS 251-706-2
  • UNII-Z633Z7KAJU

Systematic Name

  • 7,9-Dihydro-1,7-dimethyl-1H-purine-2,6,8(3H)-trione

Registry Numbers

CAS Registry Number

  • 33868-03-0

FDA UNII

  • Z633Z7KAJU

System Generated Number

  • 0033868030

Structure Descriptors

InChI

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

InChIKey

NOFNCLGCUJJPKU-UHFFFAOYSA-N

Smiles

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

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.22 (none)   EXP
Water Solubility 710 mg/L 18 EXP
Vapor Pressure 1.66E-09 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.