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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCSC4=NC=CC=N4

InChI

InChI=1S/C19H25N7O2S/c1-24-15-14(16(27)23-19(24)28)26(12-7-13-29-17-20-8-6-9-21-17)18(22-15)25-10-4-2-3-5-11-25/h6,8-9H,2-5,7,10-13H2,1H3,(H,23,27,28)