5-[8-(4-carbamimidoylphenyl)-9-methyl-2,6-bis(oxidanylidene)-3H-purin-1-yl]pentanoic acid dihydrobromide

Systemtic Name: 5-[8-(4-carbamimidoylphenyl)-9-methyl-2,6-bis(oxidanylidene)-3H-purin-1-yl]pentanoic acid dihydrobromide Openeye Name: 5-[8-(4-carbamimidoylphenyl)-9-methyl-2,6-dioxo-3H-purin-1-yl]pentanoic acid dihydrobromide CAS Name: 5-[8-(4-carbamimidoylphenyl)-9-methyl-2,6-dioxo-3H-purin-1-yl]pentanoic acid dihydrobromide IUPAC Name: 5-[8-(4-carbamimidoylphenyl)-9-methyl-2,6-dioxo-3H-purin-1-yl]pentanoic acid dihydrobromide Traditional Name: 5-[8-(4-amidinophenyl)-2,6-diketo-9-methyl-3H-purin-1-yl]valeric acid dihydrobromide Formula: C18H22Br2N6O4 MolecularWeight: 546.21308

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C(=O)N2)CCCCC(=O)O)N=C1C3=CC=C(C=C3)C(=N)N.Br.Br

Isomeric SMILES

CN1C2=C(C(=O)N(C(=O)N2)CCCCC(=O)O)N=C1C3=CC=C(C=C3)C(=N)N.Br.Br

InChI

InChI=1S/C18H20N6O4.2BrH/c1-23-15(11-7-5-10(6-8-11)14(19)20)21-13-16(23)22-18(28)24(17(13)27)9-3-2-4-12(25)26;;/h5-8H,2-4,9H2,1H3,(H3,19,20)(H,22,28)(H,25,26);2*1H