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Substance Name: 1-Propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5)
RN: 88313-52-4
InChIKey: AOQWEHHKNKVUJT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H31-N2-O3-P-S.5/2H2-O

Molecular Weight

  • 815.018
 
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Names and Synonyms

Synonym

  • S-(N-(N-(Adamantyl-1-methyl)-2-aminoethyl)-3-aminopropyl)thiophosphoric acid hydrate (2:5)

Systematic Name

  • 1-Propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5)

Registry Numbers

CAS Registry Number

  • 88313-52-4

System Generated Number

  • 0088313524

Molecular Formulas

Molecular Formula

  • C16-H31-N2-O3-P-S.5/2H2-O

Molecular Formula Fragments

  • C16-H31-N2-O3-P-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C16H31N2O3PS.5H2O/c2*19-22(20,21)23-5-1-2-17-3-4-18-12-16-9-13-6-14(10-16)8-15(7-13)11-16;;;;;/h2*13-15,17-18H,1-12H2,(H2,19,20,21);5*1H2

InChIKey

AOQWEHHKNKVUJT-UHFFFAOYSA-N

Smiles

C1C2CC3CC1CC(C3)(CNCCNCCCSP(O)(=O)O)C2.O.O.O.O.O.C1C2CC3(CNCCNCCCSP(O)(=O)O)CC1CC(C3)C2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 199mg/kg (199mg/kg)   Pharmaceutical Chemistry Journal Vol. 17, Pg. 716, 1983.
mouse LD50 parenteral 562mg/kg (562mg/kg)   Pharmaceutical Chemistry Journal Vol. 17, Pg. 716, 1983.