8-(3-azanylpiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-(2-oxidanylidenebutyl)purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-(2-oxidanylidenebutyl)purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-[(2-bromophenyl)methyl]-3-methyl-1-(2-oxobutyl)purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-[(2-bromophenyl)methyl]-3-methyl-1-(2-oxobutyl)purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-(2-oxobutyl)purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-(2-bromobenzyl)-1-(2-ketobutyl)-3-methyl-xanthine Formula: C22H27BrN6O3 MolecularWeight: 503.39218

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3Br)N4CCCC(C4)N)N(C1=O)C

Isomeric SMILES

CCC(=O)CN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3Br)N4CCCC(C4)N)N(C1=O)C

InChI

InChI=1S/C22H27BrN6O3/c1-3-16(30)13-29-20(31)18-19(26(2)22(29)32)25-21(27-10-6-8-15(24)12-27)28(18)11-14-7-4-5-9-17(14)23/h4-5,7,9,15H,3,6,8,10-13,24H2,1-2H3