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

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

CAS No.:
41094-07-9
Catalog Number:
AG00C0EM
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00C0EM
Chemical Name:
S-(2-HYDROXY-5-NITROBENZYL)-6-THIOGUANOSINE
CAS Number:
41094-07-9
MDL Number:
MFCD00055996
IUPAC Name:
(2R,3R,4S,5R)-2-[2-amino-6-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C17H18N6O7S/c18-17-20-14-11(19-6-22(14)16-13(27)12(26)10(4-24)30-16)15(21-17)31-5-7-3-8(23(28)29)1-2-9(7)25/h1-3,6,10,12-13,16,24-27H,4-5H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
InChI Key:
JXIKYSYYTDTHBG-XNIJJKJLSA-N
Properties
Complexity:
647  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
450.096g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
450.426g/mol
Monoisotopic Mass:
450.096g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
231A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
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