1-[3-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[[1-(3-methoxyphenyl)-2-imidazolyl]thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[1-(3-methoxyphenyl)imidazol-2-yl]thio]propyl]-3,7-dimethyl-xanthine Formula: C20H22N6O3S MolecularWeight: 426.49208

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC=CN3C4=CC(=CC=C4)OC

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC=CN3C4=CC(=CC=C4)OC

InChI

InChI=1S/C20H22N6O3S/c1-23-13-22-17-16(23)18(27)26(20(28)24(17)2)9-5-11-30-19-21-8-10-25(19)14-6-4-7-15(12-14)29-3/h4,6-8,10,12-13H,5,9,11H2,1-3H3