3-methyl-8-(2-morpholin-4-ium-4-ylethylamino)-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylamino)-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-[2-(4-morpholin-4-iumyl)ethylamino]purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylamino)xanthine Formula: C20H27N6O4+ MolecularWeight: 415.46618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC[NH+]3CCOCC3)C[C@H](C4=CC=CC=C4)O

InChI

InChI=1S/C20H26N6O4/c1-24-17-16(18(28)23-20(24)29)26(13-15(27)14-5-3-2-4-6-14)19(22-17)21-7-8-25-9-11-30-12-10-25/h2-6,15,27H,7-13H2,1H3,(H,21,22)(H,23,28,29)/p+1/t15-/m1/s1