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

Systemtic Name: methyl 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-piperidin-1-yl-purin-2-yl]carbonylamino]propanoate Openeye Name: methyl 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-(1-piperidyl)purine-2-carbonyl]amino]propanoate CAS Name: 3-[[[8-(4-carbamimidoylphenyl)-9-methyl-6-(1-piperidinyl)-2-purinyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[8-(4-carbamimidoylphenyl)-9-methyl-6-piperidin-1-ylpurine-2-carbonyl]amino]propanoate Traditional Name: 3-[[8-(4-amidinophenyl)-9-methyl-6-piperidino-purine-2-carbonyl]amino]propionic acid methyl ester Formula: C23H28N8O3 MolecularWeight: 464.52022

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N8O3/c1-30-20(15-8-6-14(7-9-15)18(24)25)27-17-21(30)28-19(23(33)26-11-10-16(32)34-2)29-22(17)31-12-4-3-5-13-31/h6-9H,3-5,10-13H2,1-2H3,(H3,24,25)(H,26,33)