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

Systemtic Name: 3-methyl-8-piperidin-1-ium-1-ylidene-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione Openeye Name: 3-methyl-8-piperidin-1-ium-1-ylidene-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione CAS Name: 3-methyl-8-(1-piperidin-1-iumylidene)-7-[3-(2-pyrimidinylthio)propyl]-5H-purine-2,6-dione IUPAC Name: 3-methyl-8-piperidin-1-ium-1-ylidene-7-(3-pyrimidin-2-ylsulfanylpropyl)-5H-purine-2,6-dione Traditional Name: 3-methyl-8-piperidin-1-ium-1-ylidene-7-[3-(2-pyrimidylthio)propyl]-5H-purine-2,6-quinone Formula: C18H24N7O2S+ MolecularWeight: 402.49386

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCCCC3)N(C2C(=O)NC1=O)CCCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=NC(=[N+]3CCCCC3)N(C2C(=O)NC1=O)CCCSC4=NC=CC=N4

InChI

InChI=1S/C18H23N7O2S/c1-23-14-13(15(26)22-18(23)27)25(17(21-14)24-9-3-2-4-10-24)11-6-12-28-16-19-7-5-8-20-16/h5,7-8,13H,2-4,6,9-12H2,1H3/p+1