2-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate; 3-methyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 2-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate; 3-methyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; 2-(8-bromo-3-methyl-2,6-dioxo-purin-7-yl)acetate CAS Name: 2-(8-bromo-3-methyl-2,6-dioxo-7-purinyl)acetate; 3-methyl-7-(phenylmethyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione; 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate Traditional Name: 7-benzyl-3-methyl-8-piperazin-4-ium-1-yl-xanthine; 2-(8-bromo-2,6-diketo-3-methyl-purin-7-yl)acetate Formula: C25H27BrN10O6 MolecularWeight: 643.44928

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4.CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4.CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)[O-]

InChI

InChI=1S/C17H20N6O2.C8H7BrN4O4/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22;1-12-5-4(6(16)11-8(12)17)13(2-3(14)15)7(9)10-5/h2-6,18H,7-11H2,1H3,(H,20,24,25);2H2,1H3,(H,14,15)(H,11,16,17)