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

Systemtic Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[2-(4-morpholin-4-iumyl)ethylthio]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylthio)-7-(3-phenylpropyl)xanthine Formula: C21H28N5O3S+ MolecularWeight: 430.54372

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O3S/c1-24-18-17(19(27)23-20(24)28)26(9-5-8-16-6-3-2-4-7-16)21(22-18)30-15-12-25-10-13-29-14-11-25/h2-4,6-7H,5,8-15H2,1H3,(H,23,27,28)/p+1