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

Systemtic Name: 3-butyl-8-[[(4-tert-butylphenyl)amino]methyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-tert-butylanilino)methyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[(4-tert-butylanilino)methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-tert-butylanilino)methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[(4-tert-butylanilino)methyl]-7-ethyl-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)CNC3=CC=C(C=C3)C(C)(C)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC=C(C=C3)C(C)(C)C)CC

InChI

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