8-[2-(3-methylphenoxy)ethylsulfanyl]-3-(phenylmethyl)-7H-purin-3-ium-6-amine

Systemtic Name: 8-[2-(3-methylphenoxy)ethylsulfanyl]-3-(phenylmethyl)-7H-purin-3-ium-6-amine Openeye Name: 3-benzyl-8-[2-(3-methylphenoxy)ethylsulfanyl]-7H-purin-3-ium-6-amine CAS Name: 8-[2-(3-methylphenoxy)ethylthio]-3-(phenylmethyl)-7H-purin-3-ium-6-amine IUPAC Name: 3-benzyl-8-[2-(3-methylphenoxy)ethylsulfanyl]-7H-purin-3-ium-6-amine Traditional Name: [3-benzyl-8-[2-(3-methylphenoxy)ethylthio]-7H-purin-3-ium-6-yl]amine Formula: C21H22N5OS+ MolecularWeight: 392.49728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCCSC2=NC3=[N+](C=NC(=C3N2)N)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)OCCSC2=NC3=[N+](C=NC(=C3N2)N)CC4=CC=CC=C4

InChI

InChI=1S/C21H21N5OS/c1-15-6-5-9-17(12-15)27-10-11-28-21-24-18-19(22)23-14-26(20(18)25-21)13-16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3,(H2,22,24,25)/p+1