1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-3,7-bis(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3,7-dibenzyl-purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-3,7-bis(phenylmethyl)purine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dibenzylpurine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3,7-dibenzyl-xanthine Formula: C27H29N5O3 MolecularWeight: 471.55086

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CC4=CC=CC=C4)N(C2=O)CC5=CC=CC=C5

Isomeric SMILES

C1CCCN(CC1)C(=O)CN2C(=O)C3=C(N=CN3CC4=CC=CC=C4)N(C2=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H29N5O3/c33-23(29-15-9-1-2-10-16-29)19-32-26(34)24-25(28-20-30(24)17-21-11-5-3-6-12-21)31(27(32)35)18-22-13-7-4-8-14-22/h3-8,11-14,20H,1-2,9-10,15-19H2