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89000-77-1 | Adenosine, N,N-dibenzoyl-2'-deoxy-, 3'-acetate
CAS No: 89000-77-1 Catalog No: AG0046A6 MDL No:
Product Description
Catalog Number:
AG0046A6
Chemical Name:
Adenosine, N,N-dibenzoyl-2'-deoxy-, 3'-acetate
CAS Number:
89000-77-1
Molecular Formula:
C26H23N5O6
Molecular Weight:
501.4907
IUPAC Name:
[5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
InChI:
InChI=1S/C26H23N5O6/c1-16(33)36-19-12-21(37-20(19)13-32)30-15-29-22-23(30)27-14-28-24(22)31(25(34)17-8-4-2-5-9-17)26(35)18-10-6-3-7-11-18/h2-11,14-15,19-21,32H,12-13H2,1H3
InChI Key:
PEXBMVUCZWJCJI-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)n1cnc2c1ncnc2N(C(=O)c1ccccc1)C(=O)c1ccccc1
Properties
Complexity:
802
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
501.165g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
501.499g/mol
Monoisotopic Mass:
501.165g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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