6-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-1-yl]hexan-2-yl 4-nitrobenzoate

Systemtic Name: 6-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-1-yl]hexan-2-yl 4-nitrobenzoate Openeye Name: [5-(7-benzyl-3-methyl-2,6-dioxo-purin-1-yl)-1-methyl-pentyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 6-[3-methyl-2,6-dioxo-7-(phenylmethyl)-1-purinyl]hexan-2-yl ester IUPAC Name: 6-(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [5-(7-benzyl-2,6-diketo-3-methyl-purin-1-yl)-1-methyl-pentyl] ester Formula: C26H27N5O6 MolecularWeight: 505.52248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=CN2CC3=CC=CC=C3)N(C1=O)C)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=CN2CC3=CC=CC=C3)N(C1=O)C)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H27N5O6/c1-18(37-25(33)20-11-13-21(14-12-20)31(35)36)8-6-7-15-30-24(32)22-23(28(2)26(30)34)27-17-29(22)16-19-9-4-3-5-10-19/h3-5,9-14,17-18H,6-8,15-16H2,1-2H3