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

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1,3-dimethyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1,3-dimethyl-8-pyrrolidino-xanthine Formula: C20H22N6O3S MolecularWeight: 426.49208

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC3)CCSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC3)CCSC4=NC5=CC=CC=C5O4

InChI

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