8-(1,4-diazepan-1-yl)-3-methyl-1-(5-methylhexyl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(5-methylhexyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione CAS Name: 8-(1,4-diazepan-1-yl)-3-methyl-1-(5-methylhexyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(5-methylhexyl)xanthine Formula: C25H36N6O2 MolecularWeight: 452.59234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

Isomeric SMILES

CC(C)CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CCCNCC4)N(C1=O)C

InChI

InChI=1S/C25H36N6O2/c1-19(2)10-7-8-16-30-23(32)21-22(28(3)25(30)33)27-24(29-15-9-13-26-14-17-29)31(21)18-20-11-5-4-6-12-20/h4-6,11-12,19,26H,7-10,13-18H2,1-3H3