2-[(3-ethyl-4-methyl-phenyl)methylamino]-7-(5-methylsulfanylpentyl)-3H-purin-6-one

Systemtic Name: 2-[(3-ethyl-4-methyl-phenyl)methylamino]-7-(5-methylsulfanylpentyl)-3H-purin-6-one Openeye Name: 2-[(3-ethyl-4-methyl-phenyl)methylamino]-7-(5-methylsulfanylpentyl)-3H-purin-6-one CAS Name: 2-[(3-ethyl-4-methylphenyl)methylamino]-7-[5-(methylthio)pentyl]-3H-purin-6-one IUPAC Name: 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfanylpentyl)-3H-purin-6-one Traditional Name: 2-[(3-ethyl-4-methyl-benzyl)amino]-7-[5-(methylthio)pentyl]-3H-purin-6-one Formula: C21H29N5OS MolecularWeight: 399.55286

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)CNC2=NC(=O)C3=C(N2)N=CN3CCCCCSC)C

Isomeric SMILES

CCC1=C(C=CC(=C1)CNC2=NC(=O)C3=C(N2)N=CN3CCCCCSC)C

InChI

InChI=1S/C21H29N5OS/c1-4-17-12-16(9-8-15(17)2)13-22-21-24-19-18(20(27)25-21)26(14-23-19)10-6-5-7-11-28-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,22,24,25,27)