7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-piperidino-xanthine Formula: C20H22N6O3S MolecularWeight: 426.49208

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C20H22N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-5-2-6-10-25)11-12-30-20-21-13-7-3-4-8-14(13)29-20/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,23,27,28)