1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-3-butyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-3-butyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-3-butyl-8-methylol-7-propyl-xanthine Formula: C21H33N5O4 MolecularWeight: 419.51782

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)N3CCCCCC3)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)N3CCCCCC3)N(C(=N2)CO)CCC

InChI

InChI=1S/C21H33N5O4/c1-3-5-13-25-19-18(24(10-4-2)16(15-27)22-19)20(29)26(21(25)30)14-17(28)23-11-8-6-7-9-12-23/h27H,3-15H2,1-2H3