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Substance Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithian-2-ylmethyl)-
RN: 116763-37-2
InChIKey: QWURTKQODPNCHF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H16-N4-O2-S2

Molecular Weight

  • 312.4164
 
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Names and Synonyms

Synonyms

  • 3,7-Dihydro-1,3-dimethyl-7-(1,3-dithian-2-ylmethyl)-1H-purine-2,6-dione
  • 7-(1,3-Dithian-2-ylmethyl)theophylline
  • BRN 5989591

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithian-2-ylmethyl)-

Registry Numbers

CAS Registry Number

  • 116763-37-2

System Generated Number

  • 0116763372

Structure Descriptors

InChI

1S/C12H16N4O2S2/c1-14-10-9(11(17)15(2)12(14)18)16(7-13-10)6-8-19-4-3-5-20-8/h7-8H,3-6H2,1-2H3

InChIKey

QWURTKQODPNCHF-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC3SCCCS3

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.