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Substance Name: Theophylline, 7-(3-guanidinopropyl)-, hemisulfate (salt)
RN: 85460-93-1
InChIKey: WRFYUPBJZOOBTR-UHFFFAOYSA-N

Molecular Formula

  • C11-H17-N7-O2.1/2H2-O4-S

Molecular Weight

  • 656.6824
 
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Names and Synonyms

Synonym

  • 7-(3-Guanidinopropyl)theophylline hemisulfate (salt)

Systematic Name

  • Theophylline, 7-(3-guanidinopropyl)-, hemisulfate (salt)

Registry Numbers

CAS Registry Number

  • 85460-93-1

System Generated Number

  • 0085460931

Molecular Formulas

Molecular Formula

  • C11-H17-N7-O2.1/2H2-O4-S

Molecular Formula Fragments

  • C11-H17-N7-O2
  • COMPONENT
  • H2-O4-S

Structure Descriptors

InChI

1S/2C11H17N7O2.H2O4S/c2*1-16-8-7(9(19)17(2)11(16)20)18(6-15-8)5-3-4-14-10(12)13;1-5(2,3)4/h2*6H,3-5H2,1-2H3,(H4,12,13,14);(H2,1,2,3,4)

InChIKey

WRFYUPBJZOOBTR-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNC(=N)N.Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNC(=N)N.OS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   Russian Pharmacology and Toxicology Vol. 46, Pg. 46, 1983.