3-methyl-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione Openeye Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperidin-1-iumylidene]-7-[3-(2-pyrimidinylthio)propyl]-5H-purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione Traditional Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-[3-(2-pyrimidylthio)propyl]-5H-purine-2,6-quinone Formula: C25H30N7O2S+ MolecularWeight: 492.6164

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCC(CC3)CC4=CC=CC=C4)N(C2C(=O)NC1=O)CCCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=NC(=[N+]3CCC(CC3)CC4=CC=CC=C4)N(C2C(=O)NC1=O)CCCSC5=NC=CC=N5

InChI

InChI=1S/C25H29N7O2S/c1-30-21-20(22(33)29-25(30)34)32(13-6-16-35-23-26-11-5-12-27-23)24(28-21)31-14-9-19(10-15-31)17-18-7-3-2-4-8-18/h2-5,7-8,11-12,19-20H,6,9-10,13-17H2,1H3/p+1