1-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-7-cyclopentyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-7-cyclopentyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 1-[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl]-3-benzyl-7-cyclopentyl-purine-2,6-dione CAS Name: 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-7-cyclopentyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-benzyl-7-cyclopentylpurine-2,6-dione Traditional Name: 1-[2-(1,3-benzodioxol-5-yl)-2-keto-ethyl]-3-benzyl-7-cyclopentyl-xanthine Formula: C26H24N4O5 MolecularWeight: 472.49256

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)N2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CCC(C1)N2C=NC3=C2C(=O)N(C(=O)N3CC4=CC=CC=C4)CC(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C26H24N4O5/c31-20(18-10-11-21-22(12-18)35-16-34-21)14-29-25(32)23-24(27-15-30(23)19-8-4-5-9-19)28(26(29)33)13-17-6-2-1-3-7-17/h1-3,6-7,10-12,15,19H,4-5,8-9,13-14,16H2