1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)propyl]-3,7-dimethyl-xanthine Formula: C19H22N4O4S MolecularWeight: 402.46738

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C19H22N4O4S/c1-21-12-20-17-16(21)18(24)23(19(25)22(17)2)7-3-10-28-13-5-6-14-15(11-13)27-9-4-8-26-14/h5-6,11-12H,3-4,7-10H2,1-2H3