5'-S-(3-Aminophenyl)-5'-thioadenosine - CAS 86072-47-1

Catalog:	BB075135
Product Name:	5'-S-(3-Aminophenyl)-5'-thioadenosine
CAS:	86072-47-1
Synonyms:	(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-(((3-aminophenyl)thio)methyl)tetrahydrofuran-3,4-diol; (2S,3S,4R,5R)-2-[(3-aminophenyl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

Technical Data

IUPAC Name:	(2S,3S,4R,5R)-2-[(3-aminophenyl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Description:	5'-S-(3-Aminophenyl)-5'-thioadenosine is an intermediate used in the synthesis of S-adenosylhomocysteine analogs with biological activities.
Molecular Weight:	374.42
Molecular Formula:	C16H18N6O3S
Canonical SMILES:	C1=CC(=CC(=C1)SCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)N
InChI:	InChI=1S/C16H18N6O3S/c17-8-2-1-3-9(4-8)26-5-10-12(23)13(24)16(25-10)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,16,23-24H,5,17H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChI Key:	NDGWFCVAYOISNC-XNIJJKJLSA-N
Melting Point:	>150°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C
References:	5'-S-(3-Aminophenyl)-5'-thioadenosine is an intermediate used in the synthesis of S-adenosylhomocysteine analogs with biological activities..

Complexity:	491
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	374.11610963
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	374.11610963
Rotatable Bond Count:	4
Topological Polar Surface Area:	171Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6