Theophylline, 8-pentylthio-2-thio-

Modify Date: 2025-10-02 17:14:44

Theophylline, 8-pentylthio-2-thio- structure	Common Name	Theophylline, 8-pentylthio-2-thio-
	CAS Number	4869-70-9	Molecular Weight	298.42800
	Density	1.35g/cm3	Boiling Point	489.1ºC at 760 mmHg
	Molecular Formula	C₁₂H₁₈N₄OS₂	Melting Point	N/A
	MSDS	N/A	Flash Point	249.6ºC

Name	1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one
Synonym	More Synonyms

Density	1.35g/cm3
Boiling Point	489.1ºC at 760 mmHg
Molecular Formula	C₁₂H₁₈N₄OS₂
Molecular Weight	298.42800
Flash Point	249.6ºC
Exact Mass	298.09200
PSA	113.00000
LogP	2.61190
Index of Refraction	1.659
InChIKey	AYOOHXCZCYWXBB-UHFFFAOYSA-N
SMILES	CCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH6486500

CHEMICAL NAME :: Theophylline, 8-pentylthio-2-thio-

CAS REGISTRY NUMBER :: 4869-70-9

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C12-H18-N4-O-S2

MOLECULAR WEIGHT :: 298.46

WISWESSER LINE NOTATION :: T56 BM DN FNYNVJ CS5 F1 GUS H1

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 :: 56 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#04432

8-n-Pentylthio-2-thiotheophyllin

Theophylline,8-pentylthio-2-thio

Uric acid,1,3-dimethyl-8-pentylthio-2-thio

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