3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-piperidin-1-yl-purin-2-yl]carbonylamino]propanoic acid

Systemtic Name: 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-piperidin-1-yl-purin-2-yl]carbonylamino]propanoic acid Openeye Name: 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-(1-piperidyl)purine-2-carbonyl]amino]propanoic acid CAS Name: 3-[[[8-(4-carbamimidoylphenyl)-9-methyl-6-(1-piperidinyl)-2-purinyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-piperidin-1-ylpurine-2-carbonyl]amino]propanoic acid Traditional Name: 3-[[8-(4-amidinophenyl)-9-methyl-6-piperidino-purine-2-carbonyl]amino]propionic acid Formula: C22H26N8O3 MolecularWeight: 450.49364

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC(=N2)C(=O)NCCC(=O)O)N3CCCCC3)N=C1C4=CC=C(C=C4)C(=N)N

Isomeric SMILES

CN1C2=C(C(=NC(=N2)C(=O)NCCC(=O)O)N3CCCCC3)N=C1C4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C22H26N8O3/c1-29-19(14-7-5-13(6-8-14)17(23)24)26-16-20(29)27-18(22(33)25-10-9-15(31)32)28-21(16)30-11-3-2-4-12-30/h5-8H,2-4,9-12H2,1H3,(H3,23,24)(H,25,33)(H,31,32)