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

Modify Date: 2025-09-26 19:05:31

6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(2-pyridinylmethyl)thio]-2-thioxo- structure	Common Name	6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(2-pyridinylmethyl)thio]-2-thioxo-
	CAS Number	6466-14-4	Molecular Weight	319.40500
	Density	1.54g/cm3	Boiling Point	563.7ºC at 760mmHg
	Molecular Formula	C₁₃H₁₃N₅OS₂	Melting Point	N/A
	MSDS	N/A	Flash Point	294.7ºC

Name	1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one

Density	1.54g/cm3
Boiling Point	563.7ºC at 760mmHg
Molecular Formula	C₁₃H₁₃N₅OS₂
Molecular Weight	319.40500
Flash Point	294.7ºC
Exact Mass	319.05600
PSA	125.89000
LogP	2.01690
Index of Refraction	1.758
InChIKey	JEQRSEYZISVMFU-UHFFFAOYSA-N
SMILES	Cn1c(=O)c2[nH]c(SCc3ccccn3)nc2n(C)c1=S

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH6496000

CHEMICAL NAME :: Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-

CAS REGISTRY NUMBER :: 6466-14-4

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- BT6NJ

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#06844

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