Theophylline,8,8'-trimethylenebis[2-thio- (7CI,8CI)

Modify Date: 2025-10-29 20:40:16

Theophylline,8,8'-trimethylenebis[2-thio- (7CI,8CI) structure	Common Name	Theophylline,8,8'-trimethylenebis[2-thio- (7CI,8CI)
	CAS Number	6466-29-1	Molecular Weight	432.52300
	Density	1.63g/cm3	Boiling Point	791.3ºC at 760mmHg
	Molecular Formula	C₁₇H₂₀N₈O₂S₂	Melting Point	N/A
	MSDS	N/A	Flash Point	432.4ºC

Name	8-[3-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)propyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Synonym	More Synonyms

Density	1.63g/cm3
Boiling Point	791.3ºC at 760mmHg
Molecular Formula	C₁₇H₂₀N₈O₂S₂
Molecular Weight	432.52300
Flash Point	432.4ºC
Exact Mass	432.11500
PSA	175.40000
LogP	1.14790
Index of Refraction	1.784
InChIKey	CKNRZZMPKSYJCP-UHFFFAOYSA-N
SMILES	Cn1c(=O)c2[nH]c(CCCc3nc4c([nH]3)c(=O)n(C)c(=S)n4C)nc2n(C)c1=S

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH6755000

CHEMICAL NAME :: Theophylline, 8,8'-trimethylenebis(2-thio-

CAS REGISTRY NUMBER :: 6466-29-1

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C17-H20-N8-O2-S2

MOLECULAR WEIGHT :: 432.57

WISWESSER LINE NOTATION :: T56 BM DN FNYNVJ F1 GUS H1 C3- CT56 BN DN FNYNVJ 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 :: 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#01414

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%

8,8'-propane-1,3-diylbis(1,3-dimethyl-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one)

Theophylline,8,8'-trimethylenebis(2-thio

8,8'-Trimethylenebis(2-thiotheophylline)

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