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

Modify Date: 2024-03-04 17:11:55

2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-8-[(2-methylpropyl)thio]-6-thioxo- structure	Common Name	2H-Purin-2-one,1,3,6,9-tetrahydro-1,3-dimethyl-8-[(2-methylpropyl)thio]-6-thioxo-
	CAS Number	6493-41-0	Molecular Weight	284.40100
	Density	1.39g/cm3	Boiling Point	474.1ºC at 760mmHg
	Molecular Formula	C₁₁H₁₆N₄OS₂	Melting Point	N/A
	MSDS	N/A	Flash Point	240.5ºC

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

Density	1.39g/cm3
Boiling Point	474.1ºC at 760mmHg
Molecular Formula	C₁₁H₁₆N₄OS₂
Molecular Weight	284.40100
Flash Point	240.5ºC
Exact Mass	284.07700
PSA	113.00000
LogP	2.07770
Index of Refraction	1.671
InChIKey	FQWJZYANKIABOI-UHFFFAOYSA-N
SMILES	CC(C)CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5913000

CHEMICAL NAME :: Theophylline, 8-isobutylthio-6-thio-

CAS REGISTRY NUMBER :: 6493-41-0

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C11-H16-N4-O-S2

MOLECULAR WEIGHT :: 284.43

WISWESSER LINE NOTATION :: T56 BM DN FNVNYJ CS1Y1&1 F1 H1 IUS

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 :: 180 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#04439

HS Code	2933990090

HS Code	2933990090
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

6-Thio-8-isobutylthiotheophylline

Theophylline,8-isobutylthio-6-thio

Uric acid,1,3-dimethyl-8-isobutylthio-6-thio

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