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Substance Name: Benzenesulfonic acid, 4-((1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)-
ID: DB63680000
InChIKey: FZMWQVBMXRAWGV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H14-N4-O5-S

Molecular Weight

  • 350.3536
 
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Names and Synonyms

Synonyms

  • 4-((1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)benzenesulfonic acid
  • 8-(4-Sulfobenzyl)-theophylline

Systematic Name

  • Benzenesulfonic acid, 4-((1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)-

Registry Numbers

ID Number

  • NIOSH/DB6368000

System Generated Number

  • DB63680000

Structure Descriptors

InChI

1S/C14H14N4O5S/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)7-8-3-5-9(6-4-8)24(21,22)23/h3-6H,7H2,1-2H3,(H,15,16)(H,21,22,23)

InChIKey

FZMWQVBMXRAWGV-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)Cc3ccc(cc3)S(=O)(=O)O