3,7-dimethyl-1-(5-oxidanylhexyl)-8-[(phenylmethyl)amino]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-(5-oxidanylhexyl)-8-[(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-(benzylamino)-1-(5-hydroxyhexyl)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-(5-hydroxyhexyl)-3,7-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-(benzylamino)-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione Traditional Name: 8-(benzylamino)-1-(5-hydroxyhexyl)-3,7-dimethyl-xanthine Formula: C20H27N5O3 MolecularWeight: 385.46008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=C(N2C)NCC3=CC=CC=C3)N(C1=O)C)O

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=C(N2C)NCC3=CC=CC=C3)N(C1=O)C)O

InChI

InChI=1S/C20H27N5O3/c1-14(26)9-7-8-12-25-18(27)16-17(24(3)20(25)28)22-19(23(16)2)21-13-15-10-5-4-6-11-15/h4-6,10-11,14,26H,7-9,12-13H2,1-3H3,(H,21,22)