2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-6-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-4-olate

Systemtic Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-6-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-4-olate Openeye Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanyl-5-benzyl-6-oxo-1H-pyrimidin-4-olate CAS Name: 2-[[2-[4-(1-adamantyl)-1-piperazin-4-iumyl]-2-oxoethyl]thio]-6-oxo-5-(phenylmethyl)-1H-pyrimidin-4-olate IUPAC Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxoethyl]sulfanyl-5-benzyl-6-oxo-1H-pyrimidin-4-olate Traditional Name: 2-[[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-keto-ethyl]thio]-5-benzyl-6-keto-1H-pyrimidin-4-olate Formula: C27H34N4O3S MolecularWeight: 494.64886

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)CSC5=NC(=C(C(=O)N5)CC6=CC=CC=C6)[O-]

Isomeric SMILES

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C(=O)CSC5=NC(=C(C(=O)N5)CC6=CC=CC=C6)[O-]

InChI

InChI=1S/C27H34N4O3S/c32-23(17-35-26-28-24(33)22(25(34)29-26)13-18-4-2-1-3-5-18)30-6-8-31(9-7-30)27-14-19-10-20(15-27)12-21(11-19)16-27/h1-5,19-21H,6-17H2,(H2,28,29,33,34)