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115388-94-8 | Adenosine, 3'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-, 5'-(2-phenoxyacetate)
CAS No: 115388-94-8 Catalog No: AG000FX5 MDL No:
Product Description
Catalog Number:
AG000FX5
Chemical Name:
Adenosine, 3'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-, 5'-(2-phenoxyacetate)
CAS Number:
115388-94-8
Molecular Formula:
C39H37N5O7
Molecular Weight:
687.7404
IUPAC Name:
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate
InChI:
InChI=1S/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)/t32-,33+,34+/m0/s1
InChI Key:
NLUGRLLZQAIJEH-LBFZIJHGSA-N
SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)O[C@H]1C[C@@H](O[C@@H]1COC(=O)COc1ccccc1)n1cnc2c1ncnc2N
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
687.269g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
687.753g/mol
Monoisotopic Mass:
687.269g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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