1-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[2-[2-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[2-[2-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[2-[2-(1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl]-3,7-dimethyl-xanthine Formula: C21H22N6O3S MolecularWeight: 438.50278

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CCCCC3C4=NC5=CC=CC=C5S4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)N3CCCCC3C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C21H22N6O3S/c1-24-12-22-18-17(24)20(29)27(21(30)25(18)2)11-16(28)26-10-6-5-8-14(26)19-23-13-7-3-4-9-15(13)31-19/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3