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

Systemtic Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-nonyl-purine-2,6-dione Openeye Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-nonyl-purine-2,6-dione CAS Name: 8-(1,3-benzoxazol-2-ylthio)-3-methyl-7-nonylpurine-2,6-dione IUPAC Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-7-nonylpurine-2,6-dione Traditional Name: 8-(1,3-benzoxazol-2-ylthio)-3-methyl-7-nonyl-xanthine Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4O3)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4O3)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H27N5O3S/c1-3-4-5-6-7-8-11-14-27-17-18(26(2)20(29)25-19(17)28)24-21(27)31-22-23-15-12-9-10-13-16(15)30-22/h9-10,12-13H,3-8,11,14H2,1-2H3,(H,25,28,29)