tert-butyl 3-[6-(3-azanyl-4-carbamimidoyl-phenoxy)-8-methyl-9-(phenylmethyl)purin-2-yl]oxybenzoate

Systemtic Name: tert-butyl 3-[6-(3-azanyl-4-carbamimidoyl-phenoxy)-8-methyl-9-(phenylmethyl)purin-2-yl]oxybenzoate Openeye Name: tert-butyl 3-[6-(3-amino-4-carbamimidoyl-phenoxy)-9-benzyl-8-methyl-purin-2-yl]oxybenzoate CAS Name: 3-[[6-(3-amino-4-carbamimidoylphenoxy)-8-methyl-9-(phenylmethyl)-2-purinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[6-(3-amino-4-carbamimidoylphenoxy)-9-benzyl-8-methylpurin-2-yl]oxybenzoate Traditional Name: 3-[6-(4-amidino-3-amino-phenoxy)-9-benzyl-8-methyl-purin-2-yl]oxybenzoic acid tert-butyl ester Formula: C31H31N7O4 MolecularWeight: 565.62234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(N1CC3=CC=CC=C3)N=C(N=C2OC4=CC(=C(C=C4)C(=N)N)N)OC5=CC=CC(=C5)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=NC2=C(N1CC3=CC=CC=C3)N=C(N=C2OC4=CC(=C(C=C4)C(=N)N)N)OC5=CC=CC(=C5)C(=O)OC(C)(C)C

InChI

InChI=1S/C31H31N7O4/c1-18-35-25-27(38(18)17-19-9-6-5-7-10-19)36-30(37-28(25)40-22-13-14-23(26(33)34)24(32)16-22)41-21-12-8-11-20(15-21)29(39)42-31(2,3)4/h5-16H,17,32H2,1-4H3,(H3,33,34)