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89845-55-6 | Adenosine, 2'-deoxy-N-[(2-nitrophenyl)thio]-, 3'-benzoate
CAS No: 89845-55-6 Catalog No: AG003YR2 MDL No:
Product Description
Catalog Number:
AG003YR2
Chemical Name:
Adenosine, 2'-deoxy-N-[(2-nitrophenyl)thio]-, 3'-benzoate
CAS Number:
89845-55-6
Molecular Formula:
C23H20N6O6S
Molecular Weight:
508.5065
IUPAC Name:
[2-(hydroxymethyl)-5-[6-[(2-nitrophenyl)sulfanylamino]purin-9-yl]oxolan-3-yl] benzoate
InChI:
InChI=1S/C23H20N6O6S/c30-11-17-16(35-23(31)14-6-2-1-3-7-14)10-19(34-17)28-13-26-20-21(24-12-25-22(20)28)27-36-18-9-5-4-8-15(18)29(32)33/h1-9,12-13,16-17,19,30H,10-11H2,(H,24,25,27)
InChI Key:
JDEDSGALYYBYKS-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1OC(=O)c1ccccc1)n1cnc2c1ncnc2NSc1ccccc1[N+](=O)[O-]
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
508.117g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
508.509g/mol
Monoisotopic Mass:
508.117g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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