1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one

Modify Date: 2025-09-20 19:18:51

1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one Structure
1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one structure
Common Name 1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one
CAS Number 4776-11-8 Molecular Weight 354.53400
Density 1.24g/cm3 Boiling Point 526.1ºC at 760 mmHg
Molecular Formula C16H26N4OS2 Melting Point N/A
MSDS N/A Flash Point 272ºC

 Names

Name Uric acid, 1,3-dimethyl-(8-nonylthio)-2-thio
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.24g/cm3
Boiling Point 526.1ºC at 760 mmHg
Molecular Formula C16H26N4OS2
Molecular Weight 354.53400
Flash Point 272ºC
Exact Mass 354.15500
PSA 113.00000
LogP 4.17230
Index of Refraction 1.616
InChIKey WHILDIYQLWNTLZ-UHFFFAOYSA-N
SMILES CCCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH6330000
CHEMICAL NAME :
Theophylline, 8-nonylthio-2-thio-
CAS REGISTRY NUMBER :
4776-11-8
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C16-H26-N4-O-S2
MOLECULAR WEIGHT :
354.58
WISWESSER LINE NOTATION :
T56 BM DN FNYNVJ CS9 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 :
18 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#04436

 Synonyms

8-Nonylthio-2-thiotheophylline
3,7-Dihydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-1H-purin-6(2H)-one
1,3-dimethyl-8-nonylsulfanyl-2-thioxo-1,2,3,7(9)-tetrahydro-purin-6-one
1,2,3,7-Tetrahydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-6H-purin-6-one
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