5-[3-butyl-8-(4-carbamimidoylphenyl)-9-methyl-2,6-bis(oxidanylidene)purin-1-yl]pentanoic acid

Systemtic Name: 5-[3-butyl-8-(4-carbamimidoylphenyl)-9-methyl-2,6-bis(oxidanylidene)purin-1-yl]pentanoic acid Openeye Name: 5-[3-butyl-8-(4-carbamimidoylphenyl)-9-methyl-2,6-dioxo-purin-1-yl]pentanoic acid CAS Name: 5-[3-butyl-8-(4-carbamimidoylphenyl)-9-methyl-2,6-dioxo-1-purinyl]pentanoic acid IUPAC Name: 5-[3-butyl-8-(4-carbamimidoylphenyl)-9-methyl-2,6-dioxopurin-1-yl]pentanoic acid Traditional Name: 5-[8-(4-amidinophenyl)-3-butyl-2,6-diketo-9-methyl-purin-1-yl]valeric acid Formula: C22H28N6O4 MolecularWeight: 440.49552

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCCCC(=O)O)N=C(N2C)C3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCCC(=O)O)N=C(N2C)C3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H28N6O4/c1-3-4-12-27-20-17(21(31)28(22(27)32)13-6-5-7-16(29)30)25-19(26(20)2)15-10-8-14(9-11-15)18(23)24/h8-11H,3-7,12-13H2,1-2H3,(H3,23,24)(H,29,30)