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

Systemtic Name: 6-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]hexan-2-yl 2-phenylethanoate Openeye Name: [5-(3,7-dimethyl-2,6-dioxo-purin-1-yl)-1-methyl-pentyl] 2-phenylacetate CAS Name: 2-phenylacetic 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 2-phenylacetate Traditional Name: 2-phenylacetic acid [5-(2,6-diketo-3,7-dimethyl-purin-1-yl)-1-methyl-pentyl] ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c1-15(29-17(26)13-16-10-5-4-6-11-16)9-7-8-12-25-20(27)18-19(22-14-23(18)2)24(3)21(25)28/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3