3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-[4-(phenylmethyl)piperazin-1-ium-1-ylidene]-5H-purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-[4-(phenylmethyl)piperazin-1-ium-1-ylidene]-5H-purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-ium-1-ylidene)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-5H-purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-[4-(phenylmethyl)-1-piperazin-1-iumylidene]-5H-purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-ium-1-ylidene)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-5H-purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-1-ium-1-ylidene)-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]-5H-purine-2,6-quinone Formula: C25H31N8O2S+ MolecularWeight: 507.63104

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCN(CC4)CC5=CC=CC=C5)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCN(CC4)CC5=CC=CC=C5)C

InChI

InChI=1S/C25H30N8O2S/c1-18-9-10-26-23(27-18)36-16-6-11-33-20-21(30(2)25(35)29-22(20)34)28-24(33)32-14-12-31(13-15-32)17-19-7-4-3-5-8-19/h3-5,7-10,20H,6,11-17H2,1-2H3/p+1