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Substance Name: 8-(3-Sulfophenyl)theophylline
RN: 129107-78-4
InChIKey: MIVGQTOECBUWKZ-UHFFFAOYSA-N

Molecular Formula

  • C13-H12-N4-O5-S

Molecular Weight

  • 336.3268
 
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Names and Synonyms

Name of Substance

  • 8-(3-Sulfophenyl)theophylline

Synonyms

  • 3-(2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)benzenesulfonic acid
  • 8-(m-Sulfophenyl)theophylline
  • MS0T

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 129107-78-4

System Generated Number

  • 0129107784

Structure Descriptors

InChI

1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-4-3-5-8(6-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)

InChIKey

MIVGQTOECBUWKZ-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)c3cccc(c3)S(=O)(=O)O