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162821-80-9 | Adenosine, 3'-O-(6-mercaptohexyl)- (9CI)
CAS No: 162821-80-9 Catalog No: AG001TGO MDL No:
Product Description
Catalog Number:
AG001TGO
Chemical Name:
Adenosine, 3'-O-(6-mercaptohexyl)- (9CI)
CAS Number:
162821-80-9
Molecular Formula:
C16H25N5O4S
Molecular Weight:
383.4658
IUPAC Name:
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(6-sulfanylhexoxy)oxolan-3-ol
InChI:
InChI=1S/C16H25N5O4S/c17-14-11-15(19-8-18-14)21(9-20-11)16-12(23)13(10(7-22)25-16)24-5-3-1-2-4-6-26/h8-10,12-13,16,22-23,26H,1-7H2,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1
InChI Key:
LIKRXOHJIGGDBO-XNIJJKJLSA-N
SMILES:
SCCCCCCO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
383.163g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
383.467g/mol
Monoisotopic Mass:
383.163g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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