3-butyl-7-ethyl-8-[[(4-ethylphenyl)methyl-methyl-amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[(4-ethylphenyl)methyl-methyl-amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[(4-ethylphenyl)methyl-methyl-amino]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4-ethylphenyl)methyl-methylamino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[(4-ethylphenyl)methyl-methylamino]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(4-ethylbenzyl)-methyl-amino]methyl]xanthine Formula: C22H31N5O2 MolecularWeight: 397.51384

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CC3=CC=C(C=C3)CC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN(C)CC3=CC=C(C=C3)CC)CC

InChI

InChI=1S/C22H31N5O2/c1-5-8-13-27-20-19(21(28)24-22(27)29)26(7-3)18(23-20)15-25(4)14-17-11-9-16(6-2)10-12-17/h9-12H,5-8,13-15H2,1-4H3,(H,24,28,29)