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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-, S-oxide, trans-
RN: 116563-39-4
InChIKey: BETBRDKQPICFNC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-N4-O3-S2

Molecular Weight

  • 853.4245
 
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Names and Synonyms

Synonyms

  • trans-3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione S-oxide
  • trans-7-(1,3-Dithiolan-2-ylmethyl)theophylline-1S-oxide

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-, S-oxide, trans-

Registry Numbers

CAS Registry Number

  • 116563-39-4

System Generated Number

  • 0116563394

Structure Descriptors

InChI

1S/C5H5N.5C4H9O.C2H2.CH3.2W/c1-2-4-6-5-3-1;5*1-4(2,3)5;1-2;;;/h1-5H;5*1-3H3;1-2H;1H3;;/q;5*-1;;-1;2*+3

InChIKey

BETBRDKQPICFNC-UHFFFAOYSA-N

Smiles

[CH3-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].C#C.c1ccncc1.[W+3].[W+3]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 900mg/kg (900mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 24, Pg. 635, 1989.