ADENOSINE, N-BENZOYL-5'-O-[BIS(4-METHOXYPHENYL)PHENYLMETHYL]-2'-DEOXY-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6074964

Structure

InChI Key LPICNYATEWGYHI-WIHCDAFUSA-N
Smiles COc1ccc(cc1)C(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
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)48-22-32-31(44)21-33(49-32)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

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H35N5O6
Molecular Weight 657.26
AlogP 6.14
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 133.34
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 64325-78-6
NORMAN SUSDAT
PubChem 2724489
ChemSpider 2006623.0
CONTENTS