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

Systemtic Name: 3-[[6-azanyl-8-(4-carbamimidoylphenyl)-9-methyl-purin-2-yl]carbonylamino]propanoic acid Openeye Name: 3-[[6-amino-8-(4-carbamimidoylphenyl)-9-methyl-purine-2-carbonyl]amino]propanoic acid CAS Name: 3-[[[6-amino-8-(4-carbamimidoylphenyl)-9-methyl-2-purinyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[6-amino-8-(4-carbamimidoylphenyl)-9-methylpurine-2-carbonyl]amino]propanoic acid Traditional Name: 3-[[8-(4-amidinophenyl)-6-amino-9-methyl-purine-2-carbonyl]amino]propionic acid Formula: C17H18N8O3 MolecularWeight: 382.37662

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC(=N2)C(=O)NCCC(=O)O)N)N=C1C3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CN1C2=C(C(=NC(=N2)C(=O)NCCC(=O)O)N)N=C1C3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C17H18N8O3/c1-25-15(9-4-2-8(3-5-9)12(18)19)22-11-13(20)23-14(24-16(11)25)17(28)21-7-6-10(26)27/h2-5H,6-7H2,1H3,(H3,18,19)(H,21,28)(H,26,27)(H2,20,23,24)