3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-phenethyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-phenethyl-purine-2,6-dione Openeye Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-[2-(4-morpholin-4-iumyl)ethylthio]-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-phenethylpurine-2,6-dione Traditional Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylthio)-7-phenethyl-xanthine Formula: C20H26N5O3S+ MolecularWeight: 416.51714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CCC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O3S/c1-23-17-16(18(26)22-19(23)27)25(8-7-15-5-3-2-4-6-15)20(21-17)29-14-11-24-9-12-28-13-10-24/h2-6H,7-14H2,1H3,(H,22,26,27)/p+1