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Home Other Building Blocks S-(2-HYDROXY-5-NITROBENZYL)-6-THIOINOSINE

S-(2-HYDROXY-5-NITROBENZYL)-6-THIOINOSINE

CAS No.:
56964-73-9
Catalog Number:
AG00EF55
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00EF55
Chemical Name:
S-(2-HYDROXY-5-NITROBENZYL)-6-THIOINOSINE
CAS Number:
56964-73-9
MDL Number:
MFCD00005744
IUPAC Name:
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
InChI:
InChI=1S/C17H17N5O7S/c23-4-11-13(25)14(26)17(29-11)21-7-20-12-15(21)18-6-19-16(12)30-5-8-3-9(22(27)28)1-2-10(8)24/h1-3,6-7,11,13-14,17,23-26H,4-5H2/t11-,13-,14-,17-/m1/s1
InChI Key:
UNTSTPIAQOSGHD-LSCFUAHRSA-N
UNII:
R8V77RPA42
Properties
Complexity:
616  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
435.085g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
435.411g/mol
Monoisotopic Mass:
435.085g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
205A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Literature
Title Journal
Constrained NBMPR analogue synthesis, pharmacophore mapping and 3D-QSAR modeling of equilibrative nucleoside transporter 1 (ENT1) inhibitory activity. Bioorganic & medicinal chemistry 20080401
Properties