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Substance Name: 1H-Purine-6,8-dione, 7,9-dihydro-
RN: 13231-00-0
InChIKey: BYUOBSUZYQAFJM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C5-H4-N4-O2

Molecular Weight

  • 152.113
 
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Names and Synonyms

Synonyms

  • 6,8-Dihydroxypurine
  • 7,9-Dihydro-1H-purine-6,8-dione
  • AI3-52132
  • EINECS 236-203-8
  • Purine-6,8(1H,9H)-dione
  • Purine-6,8-dione
  • RTECS UR3290000

Systematic Names

  • 1H-Purine-6,8-dione, 7,9-dihydro-
  • 7,9-Dihydro-1H-purine-6,8-dione

Registry Numbers

CAS Registry Number

  • 13231-00-0

System Generated Number

  • 0013231000

Structure Descriptors

InChI

1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)

InChIKey

BYUOBSUZYQAFJM-UHFFFAOYSA-N

Smiles

O=c1[nH]c2c([nH]1)[nH]cnc2=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 545mg/kg (545mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #78-55733,
rat LD50 oral 1759mg/kg (1759mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #78-55733,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -2.010 (none)   EST
Water Solubility 167 mg/L 20 EXP
Atmospheric OH Rate Constant 9.14E-11 cm3/molecule-sec 25 EST

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