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Substance Name: 6-Amino-5-(formyl-N-methylamino)-1,3-dimethyluracil
RN: 33130-55-1
InChIKey: DSJVDNYAPZJQQX-UHFFFAOYSA-N

Note

  • Major caffeine metabolite in rats.

Molecular Formula

  • C8-H12-N4-O3

Molecular Weight

  • 212.208
 
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Names and Synonyms

Name of Substance

  • 6-Amino-5-(formyl-N-methylamino)-1,3-dimethyluracil

Synonyms

  • 1,3,7-Dau
  • 6-Amino-5-(N-formylmethylamino)-1,3-dimethyluracil
  • ADMU

Systematic Name

  • Formamide, N-(6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)-N-methyl-

Registry Numbers

CAS Registry Number

  • 33130-55-1

System Generated Number

  • 0033130551

Structure Descriptors

InChI

1S/C8H12N4O3/c1-10(4-13)5-6(9)11(2)8(15)12(3)7(5)14/h4H,9H2,1-3H3

InChIKey

DSJVDNYAPZJQQX-UHFFFAOYSA-N

Smiles

Cn1c(=O)n(C)c(N)c(N(C)C=O)c1=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 12.58 (none)   EXP
log P (octanol-water) -1.32E+00 (none)   EXP
Water Solubility 2.48E+04 mg/L 25 EST
Vapor Pressure 2.87E-08 mm Hg 25 EST
Henry's Law Constant 1.19E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.87E-11 cm3/molecule-sec 25 EST

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