8-[1,3-bis(oxidanyl)propan-2-ylamino]-7-[(4-bromophenyl)methyl]-1-methyl-3H-purine-2,6-dione

Systemtic Name: 8-[1,3-bis(oxidanyl)propan-2-ylamino]-7-[(4-bromophenyl)methyl]-1-methyl-3H-purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-8-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-methyl-3H-purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-8-(1,3-dihydroxypropan-2-ylamino)-1-methyl-3H-purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-8-(1,3-dihydroxypropan-2-ylamino)-1-methyl-3H-purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-8-[(2-hydroxy-1-methylol-ethyl)amino]-1-methyl-xanthine Formula: C16H18BrN5O4 MolecularWeight: 424.24922

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=C(NC1=O)N=C(N2CC3=CC=C(C=C3)Br)NC(CO)CO

Isomeric SMILES

CN1C(=O)C2=C(NC1=O)N=C(N2CC3=CC=C(C=C3)Br)NC(CO)CO

InChI

InChI=1S/C16H18BrN5O4/c1-21-14(25)12-13(20-16(21)26)19-15(18-11(7-23)8-24)22(12)6-9-2-4-10(17)5-3-9/h2-5,11,23-24H,6-8H2,1H3,(H,18,19)(H,20,26)