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140712-79-4 | Adenosine, N-benzoyl-3'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-
CAS No: 140712-79-4 Catalog No: AG001CQK MDL No:
Product Description
Catalog Number:
AG001CQK
Chemical Name:
Adenosine, N-benzoyl-3'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-
CAS Number:
140712-79-4
Molecular Formula:
C38H35N5O6
Molecular Weight:
657.7144
IUPAC Name:
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
InChI:
InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)49-31-21-33(48-32(31)22-44)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
InChI Key:
LFXBQKFIXWICJR-WIHCDAFUSA-N
SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)O[C@H]1C[C@@H](O[C@@H]1CO)n1cnc2c1ncnc2NC(=O)c1ccccc1
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
657.259g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
657.727g/mol
Monoisotopic Mass:
657.259g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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