2-[[6-[3-(aminocarbonylamino)phenoxy]-8-methyl-7H-purin-2-yl]oxy]-4-carbamimidoyl-benzoic acid

Systemtic Name: 2-[[6-[3-(aminocarbonylamino)phenoxy]-8-methyl-7H-purin-2-yl]oxy]-4-carbamimidoyl-benzoic acid Openeye Name: 4-carbamimidoyl-2-[[8-methyl-6-(3-ureidophenoxy)-7H-purin-2-yl]oxy]benzoic acid CAS Name: 4-carbamimidoyl-2-[[6-[3-(carbamoylamino)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid IUPAC Name: 4-carbamimidoyl-2-[[6-[3-(carbamoylamino)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid Traditional Name: 4-amidino-2-[[8-methyl-6-(3-ureidophenoxy)-7H-purin-2-yl]oxy]benzoic acid Formula: C21H18N8O5 MolecularWeight: 462.41822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(N1)C(=NC(=N2)OC3=C(C=CC(=C3)C(=N)N)C(=O)O)OC4=CC=CC(=C4)NC(=O)N

Isomeric SMILES

CC1=NC2=C(N1)C(=NC(=N2)OC3=C(C=CC(=C3)C(=N)N)C(=O)O)OC4=CC=CC(=C4)NC(=O)N

InChI

InChI=1S/C21H18N8O5/c1-9-25-15-17(26-9)28-21(34-14-7-10(16(22)23)5-6-13(14)19(30)31)29-18(15)33-12-4-2-3-11(8-12)27-20(24)32/h2-8H,1H3,(H3,22,23)(H,30,31)(H3,24,27,32)(H,25,26,28,29)