2-Methylthio-N6-isopentenylasenine - CAS 20758-33-2

Catalog:	BB059329
Product Name:	2-Methylthio-N6-isopentenylasenine
CAS:	20758-33-2
Synonyms:	N-(3-Methyl-2-buten-1-yl)-2-(methylthio)-9H-purin-6-amine; 2-Methylthio-6-(γ,γ-dimethylallylamino)purine; 2MS; 6-(3-Methyl-2-butenylamino)-2-methylthiopurine; N6-(Δ2-Isopentenyl)-2-methylthioadenine; N6-Isopentenyl-2-thiomethyladenine; N-(3-Methyl-2-butenyl)-2-(methylthio)-1H-purin-6-amine; N-(3-Methyl-2-butenyl)-2-(methylthio)-adenine

Technical Data

IUPAC Name:	N-(3-methylbut-2-enyl)-2-methylsulfanyl-7H-purin-6-amine
Description:	2-Methylthio-N6-isopentenylasenine can be used as reagent/reactant for synthetic preparation of peroxide-shunt substrate-specificity for the Salmonella typhimurium O2-dependent tRNA modifying monooxygenase MiaE. It can also be utilized in biological study for identification of Rhodococcus fascians cytokinins and their modus operandi to reshape Arabidopsis.
Molecular Weight:	249.34
Molecular Formula:	C11H15N5S
Canonical SMILES:	CC(=CCNC1=NC(=NC2=C1NC=N2)SC)C
InChI:	InChI=1S/C11H15N5S/c1-7(2)4-5-12-9-8-10(14-6-13-8)16-11(15-9)17-3/h4,6H,5H2,1-3H3,(H2,12,13,14,15,16)
InChI Key:	VVJZYTNYVBSADL-UHFFFAOYSA-N
References:	Corder, A. L., et al. Biochemistry-US, 52, 6182-6196 (2013); Pertry, I., et al. P. Natl. Acad. Sci. Usa., 106, 929-934 (2009).

Complexity:	279
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	249.10481667
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	249.10481667
Rotatable Bond Count:	4
Topological Polar Surface Area:	91.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8