6-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]hexan-2-yl (E)-3-phenylprop-2-enoate

Systemtic Name: 6-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]hexan-2-yl (E)-3-phenylprop-2-enoate Openeye Name: [5-(3,7-dimethyl-2,6-dioxo-purin-1-yl)-1-methyl-pentyl] (E)-3-phenylprop-2-enoate CAS Name: (E)-3-phenyl-2-propenoic acid 6-(3,7-dimethyl-2,6-dioxo-1-purinyl)hexan-2-yl ester IUPAC Name: 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl (E)-3-phenylprop-2-enoate Traditional Name: (E)-3-phenylacrylic acid [5-(2,6-diketo-3,7-dimethyl-purin-1-yl)-1-methyl-pentyl] ester Formula: C22H26N4O4 MolecularWeight: 410.46624

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)OC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)OC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C22H26N4O4/c1-16(30-18(27)13-12-17-10-5-4-6-11-17)9-7-8-14-26-21(28)19-20(23-15-24(19)2)25(3)22(26)29/h4-6,10-13,15-16H,7-9,14H2,1-3H3/b13-12+