5-azanyl-2-[2-[2-azanyl-3-(3-carbamimidoylphenoxy)-6-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-9-yl]-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-azanyl-2-[2-[2-azanyl-3-(3-carbamimidoylphenoxy)-6-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-9-yl]-5-oxidanylidene-pentanoic acid Openeye Name: 5-amino-2-[2-[2-amino-3-(3-carbamimidoylphenoxy)-6-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-9-yl]-5-oxo-pentanoic acid CAS Name: 5-amino-2-[2-[2-amino-3-(3-carbamimidoylphenoxy)-6-[dimethylamino(oxo)methyl]phenoxy]-8-methyl-9-purinyl]-5-oxopentanoic acid IUPAC Name: 5-amino-2-[2-[2-amino-3-(3-carbamimidoylphenoxy)-6-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-5-oxopentanoic acid Traditional Name: 2-[2-[3-(3-amidinophenoxy)-2-amino-6-(dimethylcarbamoyl)phenoxy]-8-methyl-purin-9-yl]-5-amino-5-keto-valeric acid Formula: C27H29N9O6 MolecularWeight: 575.57586

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CN=C(N=C2N1C(CCC(=O)N)C(=O)O)OC3=C(C=CC(=C3N)OC4=CC=CC(=C4)C(=N)N)C(=O)N(C)C

Isomeric SMILES

CC1=NC2=CN=C(N=C2N1C(CCC(=O)N)C(=O)O)OC3=C(C=CC(=C3N)OC4=CC=CC(=C4)C(=N)N)C(=O)N(C)C

InChI

InChI=1S/C27H29N9O6/c1-13-33-17-12-32-27(34-24(17)36(13)18(26(39)40)8-10-20(28)37)42-22-16(25(38)35(2)3)7-9-19(21(22)29)41-15-6-4-5-14(11-15)23(30)31/h4-7,9,11-12,18H,8,10,29H2,1-3H3,(H2,28,37)(H3,30,31)(H,39,40)