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

Systemtic Name: 2-[9-(1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-2-yl]oxy-4-carbamimidoyl-benzoic acid Openeye Name: 2-[9-[2-amino-1-(hydroxymethyl)-2-oxo-ethyl]-6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-2-yl]oxy-4-carbamimidoyl-benzoic acid CAS Name: 2-[[9-(1-amino-3-hydroxy-1-oxopropan-2-yl)-6-[3-[dimethylamino(oxo)methyl]phenoxy]-8-methyl-2-purinyl]oxy]-4-carbamimidoylbenzoic acid IUPAC Name: 2-[9-(1-amino-3-hydroxy-1-oxopropan-2-yl)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoic acid Traditional Name: 4-amidino-2-[9-(2-amino-2-keto-1-methylol-ethyl)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-2-yl]oxy-benzoic acid Formula: C26H26N8O7 MolecularWeight: 562.53404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(N1C(CO)C(=O)N)N=C(N=C2OC3=CC=CC(=C3)C(=O)N(C)C)OC4=C(C=CC(=C4)C(=N)N)C(=O)O

Isomeric SMILES

CC1=NC2=C(N1C(CO)C(=O)N)N=C(N=C2OC3=CC=CC(=C3)C(=O)N(C)C)OC4=C(C=CC(=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C26H26N8O7/c1-12-30-19-22(34(12)17(11-35)21(29)36)31-26(41-18-10-13(20(27)28)7-8-16(18)25(38)39)32-23(19)40-15-6-4-5-14(9-15)24(37)33(2)3/h4-10,17,35H,11H2,1-3H3,(H3,27,28)(H2,29,36)(H,38,39)