3-butyl-7-ethyl-8-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[methyl-[2-(2-methylphenoxy)ethyl]amino]methyl]xanthine Formula: C22H31N5O3 MolecularWeight: 413.51324

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CCOC3=CC=CC=C3C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CCOC3=CC=CC=C3C)CC

InChI

InChI=1S/C22H31N5O3/c1-5-7-12-27-20-19(21(28)24-22(27)29)26(6-2)18(23-20)15-25(4)13-14-30-17-11-9-8-10-16(17)3/h8-11H,5-7,12-15H2,1-4H3,(H,24,28,29)