3-methyl-1-(5-methyl-5-oxidanyl-hexyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-1-(5-methyl-5-oxidanyl-hexyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1-(5-hydroxy-5-methyl-hexyl)-3-methyl-purine-2,6-dione CAS Name: 1-(5-hydroxy-5-methylhexyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-1-(5-hydroxy-5-methyl-hexyl)-3-methyl-xanthine Formula: C20H26N4O3 MolecularWeight: 370.44544

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CCCCN1C(=O)C2=C(N=CN2CC3=CC=CC=C3)N(C1=O)C)O

Isomeric SMILES

CC(C)(CCCCN1C(=O)C2=C(N=CN2CC3=CC=CC=C3)N(C1=O)C)O

InChI

InChI=1S/C20H26N4O3/c1-20(2,27)11-7-8-12-24-18(25)16-17(22(3)19(24)26)21-14-23(16)13-15-9-5-4-6-10-15/h4-6,9-10,14,27H,7-8,11-13H2,1-3H3