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Substance Name: Phosphorothioic acid, S-(2-((3-octylaminopropyl)amino)ethyl) ester, sesquihydrate
RN: 63980-99-4
InChIKey: LWUJMIFHFTUYOU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H31-N2-O3-P-S.3/2H2-O

Molecular Weight

  • 706.922
 
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Names and Synonyms

Synonyms

  • Ethanethiol, 2-((3-octylaminopropyl)amino)-, dihydrogen phosphate (ester) sesquihydrate
  • Phosphorothioic acid, S-ester with 2-((3-octylaminopropyl)amino)ethanethiol, sesquihydrate
  • S-2-((3-Octylaminopropyl)amino)ethyl dihydrogen phosphorothioate sesquihydrate

Systematic Name

  • Phosphorothioic acid, S-(2-((3-octylaminopropyl)amino)ethyl) ester, sesquihydrate

Registry Numbers

CAS Registry Number

  • 63980-99-4

System Generated Number

  • 0063980994

Molecular Formulas

Molecular Formula

  • C13-H31-N2-O3-P-S.3/2H2-O

Molecular Formula Fragments

  • C13-H31-N2-O3-P-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C13H31N2O3PS.3H2O/c2*1-2-3-4-5-6-7-9-14-10-8-11-15-12-13-20-19(16,17)18;;;/h2*14-15H,2-13H2,1H3,(H2,16,17,18);3*1H2

InChIKey

LWUJMIFHFTUYOU-UHFFFAOYSA-N

Smiles

P(=O)(SCCNCCCNCCCCCCCC)(O)O.O.P(=O)(SCCNCCCNCCCCCCCC)(O)O.O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 175mg/kg (175mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 244, 1969.