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

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(dimethylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-8-(dimethylamino)-3-methyl-xanthine Formula: C17H18N6O3S MolecularWeight: 386.42822

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C)CCSC3=NC4=CC=CC=C4O3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C)CCSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C17H18N6O3S/c1-21(2)15-19-13-12(14(24)20-16(25)22(13)3)23(15)8-9-27-17-18-10-6-4-5-7-11(10)26-17/h4-7H,8-9H2,1-3H3,(H,20,24,25)