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87872-85-3 | Adenosine, N-benzoyl-2'-O-(tetrahydro-2-furanyl)-, (S)-
CAS No: 87872-85-3 Catalog No: AG004E9A MDL No:
Product Description
Catalog Number:
AG004E9A
Chemical Name:
Adenosine, N-benzoyl-2'-O-(tetrahydro-2-furanyl)-, (S)-
CAS Number:
87872-85-3
Molecular Formula:
C21H23N5O6
Molecular Weight:
441.4372
IUPAC Name:
N-[9-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(oxolan-2-yloxy)oxolan-2-yl]purin-6-yl]benzamide
InChI:
InChI=1S/C21H23N5O6/c27-9-13-16(28)17(32-14-7-4-8-30-14)21(31-13)26-11-24-15-18(22-10-23-19(15)26)25-20(29)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14,16-17,21,27-28H,4,7-9H2,(H,22,23,25,29)/t13-,14?,16-,17-,21+/m1/s1
InChI Key:
ZRZDUSWIRNOLIF-DKYVNFFESA-N
SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)OC1CCCO1)n1cnc2c1ncnc2NC(=O)c1ccccc1
Properties
Complexity:
652
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
441.165g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
441.444g/mol
Monoisotopic Mass:
441.165g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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