1,3,7-trimethyl-8-[[1-(phenylmethyl)pyridin-1-ium-4-yl]methoxymethyl]purine-2,6-dione bromide

Systemtic Name: 1,3,7-trimethyl-8-[[1-(phenylmethyl)pyridin-1-ium-4-yl]methoxymethyl]purine-2,6-dione bromide Openeye Name: 8-[(1-benzylpyridin-1-ium-4-yl)methoxymethyl]-1,3,7-trimethyl-purine-2,6-dione bromide CAS Name: 1,3,7-trimethyl-8-[[1-(phenylmethyl)-4-pyridin-1-iumyl]methoxymethyl]purine-2,6-dione bromide IUPAC Name: 8-[(1-benzylpyridin-1-ium-4-yl)methoxymethyl]-1,3,7-trimethylpurine-2,6-dione bromide Traditional Name: 8-[(1-benzylpyridin-1-ium-4-yl)methoxymethyl]-1,3,7-trimethyl-xanthine bromide Formula: C22H24BrN5O3 MolecularWeight: 486.36166

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)COCC3=CC=[N+](C=C3)CC4=CC=CC=C4.[Br-]

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)COCC3=CC=[N+](C=C3)CC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C22H24N5O3.BrH/c1-24-18(23-20-19(24)21(28)26(3)22(29)25(20)2)15-30-14-17-9-11-27(12-10-17)13-16-7-5-4-6-8-16;/h4-12H,13-15H2,1-3H3;1H/q+1;/p-1