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

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-(1-azepanyl)-1,3-dimethyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C19H25N7O2S MolecularWeight: 415.5125

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CCSC4=NC=CC=N4

InChI

InChI=1S/C19H25N7O2S/c1-23-15-14(16(27)24(2)19(23)28)26(12-13-29-17-20-8-7-9-21-17)18(22-15)25-10-5-3-4-6-11-25/h7-9H,3-6,10-13H2,1-2H3