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Substance Name: Theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)
RN: 85460-95-3
InChIKey: ASQKDPVWRDNAJD-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H17-N7-O3.1/2H2-O4-S

Molecular Weight

  • 688.6804
 
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Names and Synonyms

Synonym

  • 7-(3-Guanidino-2-hydroxypropyl)theophylline hemisulfate (salt)

Systematic Name

  • Theophylline, 7-(3-guanidino-2-hydroxypropyl)-, hemisulfate (salt)

Registry Numbers

CAS Registry Number

  • 85460-95-3

System Generated Number

  • 0085460953

Molecular Formulas

Molecular Formula

  • C11-H17-N7-O3.1/2H2-O4-S

Molecular Formula Fragments

  • C11-H17-N7-O3
  • COMPONENT
  • H2-O4-S

Structure Descriptors

InChI

1S/2C11H17N7O3.H2O4S/c2*1-16-8-7(9(20)17(2)11(16)21)18(5-15-8)4-6(19)3-14-10(12)13;1-5(2,3)4/h2*5-6,19H,3-4H2,1-2H3,(H4,12,13,14);(H2,1,2,3,4)

InChIKey

ASQKDPVWRDNAJD-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 420mg/kg (420mg/kg)   Russian Pharmacology and Toxicology Vol. 46, Pg. 46, 1983.