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117325-43-6 | Adenosine, N-(1-methyl-2-phenylethyl)-2-(phenylthio)-, (R)- (9CI)
CAS No: 117325-43-6 Catalog No: AG000E56 MDL No:
Product Description
Catalog Number:
AG000E56
Chemical Name:
Adenosine, N-(1-methyl-2-phenylethyl)-2-(phenylthio)-, (R)- (9CI)
CAS Number:
117325-43-6
Molecular Formula:
C25H27N5O4S
Molecular Weight:
493.5780
IUPAC Name:
2-(hydroxymethyl)-5-[6-(1-phenylpropan-2-ylamino)-2-phenylsulfanylpurin-9-yl]oxolane-3,4-diol
InChI:
InChI=1S/C25H27N5O4S/c1-15(12-16-8-4-2-5-9-16)27-22-19-23(29-25(28-22)35-17-10-6-3-7-11-17)30(14-26-19)24-21(33)20(32)18(13-31)34-24/h2-11,14-15,18,20-21,24,31-33H,12-13H2,1H3,(H,27,28,29)
InChI Key:
AJBOLQJJHZZFHE-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Sc1ccccc1)nc2NC(Cc1ccccc1)C
Properties
Complexity:
668
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
493.178g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
493.582g/mol
Monoisotopic Mass:
493.178g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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