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

Systemtic Name: methyl 5-[8-(4-carbamimidoylphenyl)-2,6-bis(oxidanylidene)-9-propan-2-yl-3H-purin-1-yl]pentanoate Openeye Name: methyl 5-[8-(4-carbamimidoylphenyl)-9-isopropyl-2,6-dioxo-3H-purin-1-yl]pentanoate CAS Name: 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoic acid methyl ester IUPAC Name: methyl 5-[8-(4-carbamimidoylphenyl)-2,6-dioxo-9-propan-2-yl-3H-purin-1-yl]pentanoate Traditional Name: 5-[8-(4-amidinophenyl)-9-isopropyl-2,6-diketo-3H-purin-1-yl]valeric acid methyl ester Formula: C21H26N6O4 MolecularWeight: 426.46894

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C2=C(C(=O)N(C(=O)N2)CCCCC(=O)OC)N=C1C3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC(C)N1C2=C(C(=O)N(C(=O)N2)CCCCC(=O)OC)N=C1C3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C21H26N6O4/c1-12(2)27-18(14-9-7-13(8-10-14)17(22)23)24-16-19(27)25-21(30)26(20(16)29)11-5-4-6-15(28)31-3/h7-10,12H,4-6,11H2,1-3H3,(H3,22,23)(H,25,30)