8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione Openeye Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-octyl-purine-2,6-dione CAS Name: 8-(1,3-benzoxazol-2-ylthio)-3-methyl-7-octylpurine-2,6-dione IUPAC Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-octylpurine-2,6-dione Traditional Name: 8-(1,3-benzoxazol-2-ylthio)-3-methyl-7-octyl-xanthine Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4O3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4O3)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H25N5O3S/c1-3-4-5-6-7-10-13-26-16-17(25(2)19(28)24-18(16)27)23-20(26)30-21-22-14-11-8-9-12-15(14)29-21/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,24,27,28)