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

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-3-methyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-3-methyl-8-pyrrolidino-xanthine Formula: C19H20N6O2S2 MolecularWeight: 428.5311

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCC3)CCSC4=NC5=CC=CC=C5S4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCC3)CCSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C19H20N6O2S2/c1-23-15-14(16(26)22-18(23)27)25(17(21-15)24-8-4-5-9-24)10-11-28-19-20-12-6-2-3-7-13(12)29-19/h2-3,6-7H,4-5,8-11H2,1H3,(H,22,26,27)