2-Mercapto-N6-Isopentenyladenine - CAS 52172-12-0

Catalog:	BB060249
Product Name:	2-Mercapto-N6-Isopentenyladenine
CAS:	52172-12-0
Synonyms:	1,3-Dihydro-6-[(3-methyl-2-buten-1-yl)amino]-2H-purine-2-thione; 2-Mercapto-6-(3-methyl-2-butenylamino)purine; 2-Thio-N-6-isopentenyladenine; 2-Mercapto-6-(3,3-dimethylallylamino)purine

Technical Data

IUPAC Name:	6-(3-methylbut-3-enylamino)-3,7-dihydropurine-2-thione
Description:	2-Mercapto-N6-Isopentenyladenine can be used as reagent/reactant for synthetic preparation and reactions of cytokinin glucuronides for use as selective agents in transformation of plant tissue.
Molecular Weight:	235.31
Molecular Formula:	C10H13N5S
Canonical SMILES:	CC(=C)CCNC1=NC(=S)NC2=C1NC=N2
InChI:	InChI=1S/C10H13N5S/c1-6(2)3-4-11-8-7-9(13-5-12-7)15-10(16)14-8/h5H,1,3-4H2,2H3,(H3,11,12,13,14,15,16)
InChI Key:	ILOIORKOGYBHDS-UHFFFAOYSA-N
References:	Okkels, F., T., & Whenham, R., J. Eur. Pat. Appl., EP 530129 A1 19930303 (1993).

Complexity:	338
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.08916661
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	235.08916661
Rotatable Bond Count:	4
Topological Polar Surface Area:	97.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1