1,3,7-trimethyl-8-(pyridin-1-ium-2-ylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3,7-trimethyl-8-(pyridin-1-ium-2-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-(pyridin-1-ium-2-ylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-(2-pyridin-1-iumylmethylthio)purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-(pyridin-1-ium-2-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 1,3,7-trimethyl-8-(pyridin-1-ium-2-ylmethylthio)xanthine Formula: C14H16N5O2S+ MolecularWeight: 318.37414

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC3=CC=CC=[NH+]3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC3=CC=CC=[NH+]3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C14H15N5O2S/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)22-8-9-6-4-5-7-15-9/h4-7H,8H2,1-3H3/p+1