8-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-butyl-7-propyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-butyl-7-propyl-purine-2,6-dione Openeye Name: 8-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-butyl-7-propyl-purine-2,6-dione CAS Name: 8-[(1,3-benzoxazol-2-ylthio)methyl]-3-butyl-7-propylpurine-2,6-dione IUPAC Name: 8-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-butyl-7-propylpurine-2,6-dione Traditional Name: 8-[(1,3-benzoxazol-2-ylthio)methyl]-3-butyl-7-propyl-xanthine Formula: C20H23N5O3S MolecularWeight: 413.49332

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4O3)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4O3)CCC

InChI

InChI=1S/C20H23N5O3S/c1-3-5-11-25-17-16(18(26)23-19(25)27)24(10-4-2)15(22-17)12-29-20-21-13-8-6-7-9-14(13)28-20/h6-9H,3-5,10-12H2,1-2H3,(H,23,26,27)