5-[2,6-bis(oxidanylidene)-3-phenethyl-8-(phenylmethyl)-7H-purin-1-yl]pentyl hydrogen sulfite

Systemtic Name: 5-[2,6-bis(oxidanylidene)-3-phenethyl-8-(phenylmethyl)-7H-purin-1-yl]pentyl hydrogen sulfite Openeye Name: 5-(8-benzyl-2,6-dioxo-3-phenethyl-7H-purin-1-yl)pentyl hydrogen sulfite CAS Name: sulfurous acid 5-[2,6-dioxo-3-phenethyl-8-(phenylmethyl)-7H-purin-1-yl]pentyl ester IUPAC Name: 5-(8-benzyl-2,6-dioxo-3-phenethyl-7H-purin-1-yl)pentyl hydrogen sulfite Traditional Name: sulfurous acid 5-(8-benzyl-2,6-diketo-3-phenethyl-7H-purin-1-yl)pentyl ester Formula: C25H28N4O5S MolecularWeight: 496.57862

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H28N4O5S/c30-24-22-23(27-21(26-22)18-20-12-6-2-7-13-20)28(16-14-19-10-4-1-5-11-19)25(31)29(24)15-8-3-9-17-34-35(32)33/h1-2,4-7,10-13H,3,8-9,14-18H2,(H,26,27)(H,32,33)