4-[2-[(3-ethyl-4-methyl-phenyl)methylamino]-6-oxidanylidene-3H-purin-7-yl]butyl ethanoate

Systemtic Name: 4-[2-[(3-ethyl-4-methyl-phenyl)methylamino]-6-oxidanylidene-3H-purin-7-yl]butyl ethanoate Openeye Name: 4-[2-[(3-ethyl-4-methyl-phenyl)methylamino]-6-oxo-3H-purin-7-yl]butyl acetate CAS Name: acetic acid 4-[2-[(3-ethyl-4-methylphenyl)methylamino]-6-oxo-3H-purin-7-yl]butyl ester IUPAC Name: 4-[2-[(3-ethyl-4-methylphenyl)methylamino]-6-oxo-3H-purin-7-yl]butyl acetate Traditional Name: acetic acid 4-[2-[(3-ethyl-4-methyl-benzyl)amino]-6-keto-3H-purin-7-yl]butyl ester Formula: C21H27N5O3 MolecularWeight: 397.47078

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)CNC2=NC(=O)C3=C(N2)N=CN3CCCCOC(=O)C)C

Isomeric SMILES

CCC1=C(C=CC(=C1)CNC2=NC(=O)C3=C(N2)N=CN3CCCCOC(=O)C)C

InChI

InChI=1S/C21H27N5O3/c1-4-17-11-16(8-7-14(17)2)12-22-21-24-19-18(20(28)25-21)26(13-23-19)9-5-6-10-29-15(3)27/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H2,22,24,25,28)