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113504-83-9 | Adenosine, N-benzoyl-2'-deoxy-5'-O-[tris(4-methoxyphenyl)methyl]- (9CI)
CAS No: 113504-83-9 Catalog No: AG0008TT MDL No:
Product Description
Catalog Number:
AG0008TT
Chemical Name:
Adenosine, N-benzoyl-2'-deoxy-5'-O-[tris(4-methoxyphenyl)methyl]- (9CI)
CAS Number:
113504-83-9
Molecular Formula:
C39H37N5O7
Molecular Weight:
687.7404
IUPAC Name:
N-[9-[4-hydroxy-5-[tris(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]purin-6-yl]benzamide
InChI:
InChI=1S/C39H37N5O7/c1-47-29-15-9-26(10-16-29)39(27-11-17-30(48-2)18-12-27,28-13-19-31(49-3)20-14-28)50-22-33-32(45)21-34(51-33)44-24-42-35-36(40-23-41-37(35)44)43-38(46)25-7-5-4-6-8-25/h4-20,23-24,32-34,45H,21-22H2,1-3H3,(H,40,41,43,46)
InChI Key:
YHLLENLRRKRKRG-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
687.269g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
687.753g/mol
Monoisotopic Mass:
687.269g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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