1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-, hydriodide (1:1)

Modify Date: 2025-08-25 18:24:58

1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-, hydriodide (1:1) structure	Common Name	1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-, hydriodide (1:1)
	CAS Number	17186-95-7	Molecular Weight	308.07600
	Density	1.6g/cm3	Boiling Point	N/A
	Molecular Formula	C₇H₉IN₄O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A

Name	3,7-dimethylpurine-2,6-dione,hydroiodide
Synonym	More Synonyms

Density	1.6g/cm3
Molecular Formula	C₇H₉IN₄O₂
Molecular Weight	308.07600
Exact Mass	307.97700
PSA	72.68000
InChIKey	YPUWHEMSDZSYIY-UHFFFAOYSA-N
SMILES	Cn1cnc2c1c(=O)[nH]c(=O)n2C.I

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH2471000

CHEMICAL NAME :: Theobromine, monohydriodide

CAS REGISTRY NUMBER :: 17186-95-7

LAST UPDATED :: 197901

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C7-H7-N4-O2.H-I

MOLECULAR WEIGHT :: 307.09

WISWESSER LINE NOTATION :: T56 BN DN FNVNVJ B1 F1 H1 &IH

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 :: 320 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#02979

Theobromine,monohydriodide

Theobromide hydroiodide

3,7-Dimethylxanthine hydriodide

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