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128893-74-3 | Adenosine, N-benzoyl-3'-deoxy-, 2'-benzoate
CAS No: 128893-74-3 Catalog No: AG000YGD MDL No:
Product Description
Catalog Number:
AG000YGD
Chemical Name:
Adenosine, N-benzoyl-3'-deoxy-, 2'-benzoate
CAS Number:
128893-74-3
Molecular Formula:
C24H21N5O5
Molecular Weight:
459.4540
IUPAC Name:
[(2R,3R,5S)-2-(6-benzamidopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] benzoate
InChI:
InChI=1S/C24H21N5O5/c30-12-17-11-18(34-24(32)16-9-5-2-6-10-16)23(33-17)29-14-27-19-20(25-13-26-21(19)29)28-22(31)15-7-3-1-4-8-15/h1-10,13-14,17-18,23,30H,11-12H2,(H,25,26,28,31)/t17-,18+,23+/m0/s1
InChI Key:
SDMSUTMYOKQUBP-YZZKKUAISA-N
SMILES:
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2NC(=O)c1ccccc1)OC(=O)c1ccccc1
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
459.154g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
459.462g/mol
Monoisotopic Mass:
459.154g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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