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

Systemtic Name: 2-[(3-ethyl-4-methyl-phenyl)methylamino]-7-(5-methylsulfinylpentyl)-3H-purin-6-one Openeye Name: 2-[(3-ethyl-4-methyl-phenyl)methylamino]-7-(5-methylsulfinylpentyl)-3H-purin-6-one CAS Name: 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfinylpentyl)-3H-purin-6-one IUPAC Name: 2-[(3-ethyl-4-methylphenyl)methylamino]-7-(5-methylsulfinylpentyl)-3H-purin-6-one Traditional Name: 2-[(3-ethyl-4-methyl-benzyl)amino]-7-(5-methylsulfinylpentyl)-3H-purin-6-one Formula: C21H29N5O2S MolecularWeight: 415.55226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)CNC2=NC(=O)C3=C(N2)N=CN3CCCCCS(=O)C)C

Isomeric SMILES

CCC1=C(C=CC(=C1)CNC2=NC(=O)C3=C(N2)N=CN3CCCCCS(=O)C)C

InChI

InChI=1S/C21H29N5O2S/c1-4-17-12-16(9-8-15(17)2)13-22-21-24-19-18(20(27)25-21)26(14-23-19)10-6-5-7-11-29(3)28/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H2,22,24,25,27)