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Structure

1,3,7-Trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

CAS
73747-35-0
Catalog Number
ACM73747350
Category
Other Products
Molecular Weight
296.388 g/mol
Molecular Formula
C13H20N4O2S

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Specification

Synonyms
8-(Isopentylthio)caffeine; 8-[(3-methylbutyl)sulfanyl]caffeine; CAFFEINE,8-(ISOPENTYLTHIO);
IUPAC Name
1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Canonical SMILES
CC(C)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI Key
MGAOAMZOLCYPSY-UHFFFAOYSA-N
Boiling Point
467.2ºC at 760 mmHg
Flash Point
236.3ºC
Density
1.3g/cm³
Exact Mass
296.13100
H-Bond Acceptor
3
H-Bond Donor
0
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