phenyl 2-[3-butyl-7-(2-methoxyethyl)-2,6-bis(oxidanylidene)purin-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[3-butyl-7-(2-methoxyethyl)-2,6-bis(oxidanylidene)purin-1-yl]ethanesulfonate Openeye Name: phenyl 2-[3-butyl-7-(2-methoxyethyl)-2,6-dioxo-purin-1-yl]ethanesulfonate CAS Name: 2-[3-butyl-7-(2-methoxyethyl)-2,6-dioxo-1-purinyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[3-butyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]ethanesulfonate Traditional Name: 2-[3-butyl-2,6-diketo-7-(2-methoxyethyl)purin-1-yl]ethanesulfonic acid phenyl ester Formula: C20H26N4O6S MolecularWeight: 450.50864

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCS(=O)(=O)OC3=CC=CC=C3)N(C=N2)CCOC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCS(=O)(=O)OC3=CC=CC=C3)N(C=N2)CCOC

InChI

InChI=1S/C20H26N4O6S/c1-3-4-10-23-18-17(22(15-21-18)11-13-29-2)19(25)24(20(23)26)12-14-31(27,28)30-16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3