[3-[6-oxidanylidene-2-(2-propoxyphenyl)-3H-purin-9-yl]-8-phenyl-octan-2-yl] methanesulfonate

Systemtic Name: [3-[6-oxidanylidene-2-(2-propoxyphenyl)-3H-purin-9-yl]-8-phenyl-octan-2-yl] methanesulfonate Openeye Name: [1-methyl-2-[6-oxo-2-(2-propoxyphenyl)-3H-purin-9-yl]-7-phenyl-heptyl] methanesulfonate CAS Name: methanesulfonic acid [3-[6-oxo-2-(2-propoxyphenyl)-3H-purin-9-yl]-8-phenyloctan-2-yl] ester IUPAC Name: [3-[6-oxo-2-(2-propoxyphenyl)-3H-purin-9-yl]-8-phenyloctan-2-yl] methanesulfonate Traditional Name: methanesulfonic acid [2-[6-keto-2-(2-propoxyphenyl)-3H-purin-9-yl]-1-methyl-7-phenyl-heptyl] ester Formula: C29H36N4O5S MolecularWeight: 552.68494

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=CC=C1C2=NC(=O)C3=C(N2)N(C=N3)C(CCCCCC4=CC=CC=C4)C(C)OS(=O)(=O)C

Isomeric SMILES

CCCOC1=CC=CC=C1C2=NC(=O)C3=C(N2)N(C=N3)C(CCCCCC4=CC=CC=C4)C(C)OS(=O)(=O)C

InChI

InChI=1S/C29H36N4O5S/c1-4-19-37-25-18-12-11-16-23(25)27-31-28-26(29(34)32-27)30-20-33(28)24(21(2)38-39(3,35)36)17-10-6-9-15-22-13-7-5-8-14-22/h5,7-8,11-14,16,18,20-21,24H,4,6,9-10,15,17,19H2,1-3H3,(H,31,32,34)