2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)ethyl ester IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-(2,6-diketo-1,3-dimethyl-purin-7-yl)ethyl ester Formula: C16H18N4O5S MolecularWeight: 378.40292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C16H18N4O5S/c1-11-4-6-12(7-5-11)26(23,24)25-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3