[3-[6-oxidanylidene-2-(2-propoxyphenyl)-3H-purin-9-yl]-7-phenyl-heptan-2-yl] methanesulfonate

Systemtic Name: [3-[6-oxidanylidene-2-(2-propoxyphenyl)-3H-purin-9-yl]-7-phenyl-heptan-2-yl] methanesulfonate Openeye Name: [1-methyl-2-[6-oxo-2-(2-propoxyphenyl)-3H-purin-9-yl]-6-phenyl-hexyl] methanesulfonate CAS Name: methanesulfonic acid [3-[6-oxo-2-(2-propoxyphenyl)-3H-purin-9-yl]-7-phenylheptan-2-yl] ester IUPAC Name: [3-[6-oxo-2-(2-propoxyphenyl)-3H-purin-9-yl]-7-phenylheptan-2-yl] methanesulfonate Traditional Name: methanesulfonic acid [2-[6-keto-2-(2-propoxyphenyl)-3H-purin-9-yl]-1-methyl-6-phenyl-hexyl] ester Formula: C28H34N4O5S MolecularWeight: 538.65836

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=CC=C1C2=NC(=O)C3=C(N2)N(C=N3)C(CCCCC4=CC=CC=C4)C(C)OS(=O)(=O)C

Isomeric SMILES

CCCOC1=CC=CC=C1C2=NC(=O)C3=C(N2)N(C=N3)C(CCCCC4=CC=CC=C4)C(C)OS(=O)(=O)C

InChI

InChI=1S/C28H34N4O5S/c1-4-18-36-24-17-11-9-15-22(24)26-30-27-25(28(33)31-26)29-19-32(27)23(20(2)37-38(3,34)35)16-10-8-14-21-12-6-5-7-13-21/h5-7,9,11-13,15,17,19-20,23H,4,8,10,14,16,18H2,1-3H3,(H,30,31,33)