8-(azepan-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C18H23N7O2S MolecularWeight: 401.48592

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC=CC=N4

InChI

InChI=1S/C18H23N7O2S/c1-23-14-13(15(26)22-18(23)27)25(11-12-28-16-19-7-6-8-20-16)17(21-14)24-9-4-2-3-5-10-24/h6-8H,2-5,9-12H2,1H3,(H,22,26,27)