2-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate; 3-methyl-7-(2-oxidanyl-3-piperidin-1-ium-1-yl-propyl)-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: 2-[8-bromanyl-3-methyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate; 3-methyl-7-(2-oxidanyl-3-piperidin-1-ium-1-yl-propyl)-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 2-(8-bromo-3-methyl-2,6-dioxo-purin-7-yl)acetate; 7-(2-hydroxy-3-piperidin-1-ium-1-yl-propyl)-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 2-(8-bromo-3-methyl-2,6-dioxo-7-purinyl)acetate; 7-[2-hydroxy-3-(1-piperidin-1-iumyl)propyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate; 7-(2-hydroxy-3-piperidin-1-ium-1-ylpropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 2-(8-bromo-2,6-diketo-3-methyl-purin-7-yl)acetate; 7-(2-hydroxy-3-piperidin-1-ium-1-yl-propyl)-3-methyl-8-piperidino-xanthine Formula: C27H37BrN10O7 MolecularWeight: 693.54948

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(C[NH+]4CCCCC4)O.CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(C[NH+]4CCCCC4)O.CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)[O-]

InChI

InChI=1S/C19H30N6O3.C8H7BrN4O4/c1-22-16-15(17(27)21-19(22)28)25(18(20-16)24-10-6-3-7-11-24)13-14(26)12-23-8-4-2-5-9-23;1-12-5-4(6(16)11-8(12)17)13(2-3(14)15)7(9)10-5/h14,26H,2-13H2,1H3,(H,21,27,28);2H2,1H3,(H,14,15)(H,11,16,17)