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

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3-benzyl-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-benzyl-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3-benzyl-7-(2-methoxyethyl)xanthine Formula: C23H29N5O4 MolecularWeight: 439.50746

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)N4CCCCCC4

Isomeric SMILES

COCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)N4CCCCCC4

InChI

InChI=1S/C23H29N5O4/c1-32-14-13-26-17-24-21-20(26)22(30)28(16-19(29)25-11-7-2-3-8-12-25)23(31)27(21)15-18-9-5-4-6-10-18/h4-6,9-10,17H,2-3,7-8,11-16H2,1H3