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

Systemtic Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-8-[2-(4-morpholin-4-iumyl)ethylthio]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C19H24N5O3S+ MolecularWeight: 402.49056

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC=CC=C4

InChI

InChI=1S/C19H23N5O3S/c1-22-16-15(17(25)21-18(22)26)24(13-14-5-3-2-4-6-14)19(20-16)28-12-9-23-7-10-27-11-8-23/h2-6H,7-13H2,1H3,(H,21,25,26)/p+1