1-[3-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[[5-(1-azepanylsulfonyl)-2-pyridinyl]thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[5-(azepan-1-ylsulfonyl)-2-pyridyl]thio]propyl]-3,7-dimethyl-xanthine Formula: C21H28N6O4S2 MolecularWeight: 492.61482

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC=C(C=C3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC=C(C=C3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C21H28N6O4S2/c1-24-15-23-19-18(24)20(28)27(21(29)25(19)2)12-7-13-32-17-9-8-16(14-22-17)33(30,31)26-10-5-3-4-6-11-26/h8-9,14-15H,3-7,10-13H2,1-2H3