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

Systemtic Name: methyl 3-[[6-azanyl-8-(4-carbamimidoylphenyl)-9-methyl-purin-2-yl]carbonylamino]propanoate Openeye Name: methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-9-methyl-purine-2-carbonyl]amino]propanoate CAS Name: 3-[[[6-amino-8-(4-carbamimidoylphenyl)-9-methyl-2-purinyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-9-methylpurine-2-carbonyl]amino]propanoate Traditional Name: 3-[[8-(4-amidinophenyl)-6-amino-9-methyl-purine-2-carbonyl]amino]propionic acid methyl ester Formula: C18H20N8O3 MolecularWeight: 396.4032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N8O3/c1-26-16(10-5-3-9(4-6-10)13(19)20)23-12-14(21)24-15(25-17(12)26)18(28)22-8-7-11(27)29-2/h3-6H,7-8H2,1-2H3,(H3,19,20)(H,22,28)(H2,21,24,25)