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72121-21-2 | Adenosine, N-benzoyl-, 3'-benzoate
CAS No: 72121-21-2 Catalog No: AG005K4Z MDL No:
Product Description
Catalog Number:
AG005K4Z
Chemical Name:
Adenosine, N-benzoyl-, 3'-benzoate
CAS Number:
72121-21-2
Molecular Formula:
C24H21N5O6
Molecular Weight:
475.4534
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
InChI:
InChI=1S/C24H21N5O6/c30-11-16-19(35-24(33)15-9-5-2-6-10-15)18(31)23(34-16)29-13-27-17-20(25-12-26-21(17)29)28-22(32)14-7-3-1-4-8-14/h1-10,12-13,16,18-19,23,30-31H,11H2,(H,25,26,28,32)/t16-,18-,19-,23-/m1/s1
InChI Key:
VANZVFQBOXGWHW-DYVMYPEFSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)O)n1cnc2c1ncnc2NC(=O)c1ccccc1
Properties
Complexity:
746
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
475.149g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
475.461g/mol
Monoisotopic Mass:
475.149g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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