6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(3-pyridinylmethyl)thio]-2-thioxo-

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Names

[ CAS No. ]:
6466-15-5

[ Name ]:
6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(3-pyridinylmethyl)thio]-2-thioxo-

[Synonym ]:
1,3-dimethyl-8-[(pyridin-3-ylmethyl)sulfanyl]-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one
8-((3-Pyridylmethyl)thio)-2-thiotheophylline
Theophylline,8-((3-pyridylmethyl)thio)-2-thio

Chemical & Physical Properties

[ Density]:
1.54g/cm3

[ Boiling Point ]:
581.9ºC at 760mmHg

[ Molecular Formula ]:
C13H13N5OS2

[ Molecular Weight ]:
319.40500

[ Flash Point ]:
305.7ºC

[ Exact Mass ]:
319.05600

[ PSA ]:
125.89000

[ LogP ]:
2.01690

[ Index of Refraction ]:
1.758

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH6497200
CHEMICAL NAME :
Theophylline, 8-((3-pyridylmethyl)thio)-2-thio-
CAS REGISTRY NUMBER :
6466-15-5
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H13-N5-O-S2
MOLECULAR WEIGHT :
319.43
WISWESSER LINE NOTATION :
T56 BM DN FNYNVJ F1 GUS H1 CS1- CT6NJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#06845

Related Compounds

  • tert-butyl N-{3-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}carbamate
  • tert-butyl N-[4-(2-aminocyclopropyl)-3-hydroxyphenyl]carbamate
  • 2-[1-(4-{[(Tert-butoxy)carbonyl]amino}-2-hydroxyphenyl)cyclopropyl]-2-hydroxyacetic acid
  • tert-butyl N-[3-hydroxy-4-(morpholin-2-yl)phenyl]carbamate
  • 3-(4-{[(Tert-butoxy)carbonyl]amino}-2-hydroxyphenyl)-2-hydroxy-3-methylbutanoic acid
  • 1-(3-Bromo-2-fluorophenyl)-3-oxocyclobutane-1-carboxylic acid
  • 3-Amino-1-(3-bromo-2-fluorophenyl)cyclobutane-1-carboxylic acid
  • N-[(6-bromopyridin-3-yl)methyl]hydroxylamine
  • [1-(4-Bromo-3-chlorophenyl)cyclopentyl]methanamine
  • 3-Amino-1-(4-bromo-3-chlorophenyl)propan-1-one
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