3-[9-[1-azanyl-1-oxidanylidene-3-(4-sulfanylphenyl)propan-2-yl]-2-(5-carbamimidoyl-2-methyl-phenoxy)-8-methyl-purin-6-yl]oxy-N,N-dimethyl-benzamide

Systemtic Name: 3-[9-[1-azanyl-1-oxidanylidene-3-(4-sulfanylphenyl)propan-2-yl]-2-(5-carbamimidoyl-2-methyl-phenoxy)-8-methyl-purin-6-yl]oxy-N,N-dimethyl-benzamide Openeye Name: 3-[9-[2-amino-2-oxo-1-[(4-sulfanylphenyl)methyl]ethyl]-2-(5-carbamimidoyl-2-methyl-phenoxy)-8-methyl-purin-6-yl]oxy-N,N-dimethyl-benzamide CAS Name: 3-[[9-[1-amino-3-(4-mercaptophenyl)-1-oxopropan-2-yl]-2-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-6-purinyl]oxy]-N,N-dimethylbenzamide IUPAC Name: 3-[9-[1-amino-1-oxo-3-(4-sulfanylphenyl)propan-2-yl]-2-(5-carbamimidoyl-2-methylphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide Traditional Name: 3-[2-(5-amidino-2-methyl-phenoxy)-9-[2-amino-2-keto-1-(4-mercaptobenzyl)ethyl]-8-methyl-purin-6-yl]oxy-N,N-dimethyl-benzamide Formula: C32H32N8O4S MolecularWeight: 624.71268

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=N)N)OC2=NC3=C(C(=N2)OC4=CC=CC(=C4)C(=O)N(C)C)N=C(N3C(CC5=CC=C(C=C5)S)C(=O)N)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=N)N)OC2=NC3=C(C(=N2)OC4=CC=CC(=C4)C(=O)N(C)C)N=C(N3C(CC5=CC=C(C=C5)S)C(=O)N)C

InChI

InChI=1S/C32H32N8O4S/c1-17-8-11-20(27(33)34)16-25(17)44-32-37-29-26(30(38-32)43-22-7-5-6-21(15-22)31(42)39(3)4)36-18(2)40(29)24(28(35)41)14-19-9-12-23(45)13-10-19/h5-13,15-16,24,45H,14H2,1-4H3,(H3,33,34)(H2,35,41)