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Substance Name: 1-Propanethiol, 3-((2-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:3)
RN: 88313-58-0
InChIKey: RRUKAQNLKQSKNV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C15-H29-N2-O3-P-S.3/2H2-O

Molecular Weight

  • 750.935
 
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Names and Synonyms

Synonym

  • S-(N-(N-(Adamantyl-1)-2-aminoethyl)-3-aminopropyl)thiophosphoric acid sesquihydrate

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 88313-58-0

System Generated Number

  • 0088313580

Molecular Formulas

Molecular Formula

  • C15-H29-N2-O3-P-S.3/2H2-O

Molecular Formula Fragments

  • C15-H29-N2-O3-P-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C15H29N2O3PS.3H2O/c2*18-21(19,20)22-5-1-2-16-3-4-17-15-9-12-6-13(10-15)8-14(7-12)11-15;;;/h2*12-14,16-17H,1-11H2,(H2,18,19,20);3*1H2

InChIKey

RRUKAQNLKQSKNV-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 143mg/kg (143mg/kg)   Pharmaceutical Chemistry Journal Vol. 17, Pg. 716, 1983.