1-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-ethyl-purine-2,6-dione CAS Name: 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-ethyl-xanthine Formula: C23H21BrN4O4 MolecularWeight: 497.34124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=C(C=C4Br)OCCO5

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=C(C=C4Br)OCCO5

InChI

InChI=1S/C23H21BrN4O4/c1-2-26-14-25-21-20(26)22(29)28(23(30)27(21)12-15-6-4-3-5-7-15)13-16-10-18-19(11-17(16)24)32-9-8-31-18/h3-7,10-11,14H,2,8-9,12-13H2,1H3