3-butyl-8-[[2-(phenethylamino)-5,6-dihydro-4H-1,3-thiazin-3-ium-3-yl]methyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[2-(phenethylamino)-5,6-dihydro-4H-1,3-thiazin-3-ium-3-yl]methyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[2-(phenethylamino)-5,6-dihydro-4H-1,3-thiazin-3-ium-3-yl]methyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[2-(phenethylamino)-5,6-dihydro-4H-1,3-thiazin-3-ium-3-yl]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[2-(phenethylamino)-5,6-dihydro-4H-1,3-thiazin-3-ium-3-yl]methyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[2-(phenethylamino)-5,6-dihydro-4H-1,3-thiazin-3-ium-3-yl]methyl]-7-propyl-xanthine Formula: C25H35N6O2S+ MolecularWeight: 483.6494

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[N+]3=C(SCCC3)NCCC4=CC=CC=C4)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[N+]3=C(SCCC3)NCCC4=CC=CC=C4)CCC

InChI

InChI=1S/C25H34N6O2S/c1-3-5-16-31-22-21(23(32)28-24(31)33)30(14-4-2)20(27-22)18-29-15-9-17-34-25(29)26-13-12-19-10-7-6-8-11-19/h6-8,10-11H,3-5,9,12-18H2,1-2H3,(H,28,32,33)/p+1