4-carbamimidoyl-2-[6-[3-(dimethylcarbamoyl)phenoxy]-9-(1-ethoxy-3-oxidanyl-1-oxidanylidene-propan-2-yl)-8-methyl-purin-2-yl]oxy-benzoic acid

Systemtic Name: 4-carbamimidoyl-2-[6-[3-(dimethylcarbamoyl)phenoxy]-9-(1-ethoxy-3-oxidanyl-1-oxidanylidene-propan-2-yl)-8-methyl-purin-2-yl]oxy-benzoic acid Openeye Name: 4-carbamimidoyl-2-[6-[3-(dimethylcarbamoyl)phenoxy]-9-[2-ethoxy-1-(hydroxymethyl)-2-oxo-ethyl]-8-methyl-purin-2-yl]oxy-benzoic acid CAS Name: 4-carbamimidoyl-2-[[6-[3-[dimethylamino(oxo)methyl]phenoxy]-9-(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)-8-methyl-2-purinyl]oxy]benzoic acid IUPAC Name: 4-carbamimidoyl-2-[6-[3-(dimethylcarbamoyl)phenoxy]-9-(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)-8-methylpurin-2-yl]oxybenzoic acid Traditional Name: 4-amidino-2-[6-[3-(dimethylcarbamoyl)phenoxy]-9-(2-ethoxy-2-keto-1-methylol-ethyl)-8-methyl-purin-2-yl]oxy-benzoic acid Formula: C28H29N7O8 MolecularWeight: 591.57196

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CO)N1C(=NC2=C1N=C(N=C2OC3=CC=CC(=C3)C(=O)N(C)C)OC4=C(C=CC(=C4)C(=N)N)C(=O)O)C

Isomeric SMILES

CCOC(=O)C(CO)N1C(=NC2=C1N=C(N=C2OC3=CC=CC(=C3)C(=O)N(C)C)OC4=C(C=CC(=C4)C(=N)N)C(=O)O)C

InChI

InChI=1S/C28H29N7O8/c1-5-41-27(40)19(13-36)35-14(2)31-21-23(35)32-28(43-20-12-15(22(29)30)9-10-18(20)26(38)39)33-24(21)42-17-8-6-7-16(11-17)25(37)34(3)4/h6-12,19,36H,5,13H2,1-4H3,(H3,29,30)(H,38,39)