3-butyl-7-methyl-8-[(3-methylbutylamino)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[(3-methylbutylamino)methyl]purine-2,6-dione Openeye Name: 3-butyl-8-[(isopentylamino)methyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[(3-methylbutylamino)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(3-methylbutylamino)methyl]purine-2,6-dione Traditional Name: 3-butyl-8-[(isoamylamino)methyl]-7-methyl-xanthine Formula: C16H27N5O2 MolecularWeight: 321.41788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNCCC(C)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNCCC(C)C)C

InChI

InChI=1S/C16H27N5O2/c1-5-6-9-21-14-13(15(22)19-16(21)23)20(4)12(18-14)10-17-8-7-11(2)3/h11,17H,5-10H2,1-4H3,(H,19,22,23)