7-(3-methylbutyl)-8-[(2-methylimidazol-1-yl)methyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-(3-methylbutyl)-8-[(2-methylimidazol-1-yl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-8-[(2-methylimidazol-1-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-8-[(2-methyl-1-imidazolyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-8-[(2-methylimidazol-1-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-8-[(2-methylimidazol-1-yl)methyl]xanthine Formula: C22H26N6O2 MolecularWeight: 406.48084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CN1CC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3CC4=CC=CC=C4

Isomeric SMILES

CC1=NC=CN1CC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3CC4=CC=CC=C4

InChI

InChI=1S/C22H26N6O2/c1-15(2)9-11-27-18(14-26-12-10-23-16(26)3)24-20-19(27)21(29)25-22(30)28(20)13-17-7-5-4-6-8-17/h4-8,10,12,15H,9,11,13-14H2,1-3H3,(H,25,29,30)