8-[2,6-bis(oxidanylidene)-3-phenethyl-8-(phenylmethyl)-7H-purin-1-yl]octyl hydrogen sulfite

Systemtic Name: 8-[2,6-bis(oxidanylidene)-3-phenethyl-8-(phenylmethyl)-7H-purin-1-yl]octyl hydrogen sulfite Openeye Name: 8-(8-benzyl-2,6-dioxo-3-phenethyl-7H-purin-1-yl)octyl hydrogen sulfite CAS Name: sulfurous acid 8-[2,6-dioxo-3-phenethyl-8-(phenylmethyl)-7H-purin-1-yl]octyl ester IUPAC Name: 8-(8-benzyl-2,6-dioxo-3-phenethyl-7H-purin-1-yl)octyl hydrogen sulfite Traditional Name: sulfurous acid 8-(8-benzyl-2,6-diketo-3-phenethyl-7H-purin-1-yl)octyl ester Formula: C28H34N4O5S MolecularWeight: 538.65836

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN2C3=C(C(=O)N(C2=O)CCCCCCCCOS(=O)O)NC(=N3)CC4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)CCN2C3=C(C(=O)N(C2=O)CCCCCCCCOS(=O)O)NC(=N3)CC4=CC=CC=C4

InChI

InChI=1S/C28H34N4O5S/c33-27-25-26(30-24(29-25)21-23-15-9-6-10-16-23)31(19-17-22-13-7-5-8-14-22)28(34)32(27)18-11-3-1-2-4-12-20-37-38(35)36/h5-10,13-16H,1-4,11-12,17-21H2,(H,29,30)(H,35,36)