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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-propyl-
RN: 118024-67-2
InChIKey: MCPROACZLSAAPY-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H12-N4-O2

Molecular Weight

  • 208.22
 
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Names and Synonyms

Synonym

  • Xanthine, 1-methyl-3-propyl-

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-propyl-

Registry Numbers

CAS Registry Number

  • 118024-67-2

System Generated Number

  • 0118024672

Structure Descriptors

InChI

1S/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)

InChIKey

MCPROACZLSAAPY-UHFFFAOYSA-N

Smiles

n1(c2c([nH]cn2)c(n(c1=O)C)=O)CCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 79mg/kg (79mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 653, 1990.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.02 (none)   EXP
Water Solubility 5340 mg/L 25 EST
Vapor Pressure 1.00E-09 mm Hg 25 EST
Henry's Law Constant 2.96E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.48E-11 cm3/molecule-sec 25 EST

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