3-butyl-7-propyl-8-[[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-propyl-8-[[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-propyl-8-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-propyl-8-[(1,1,3-triketo-1,2-benzothiazol-2-yl)methyl]xanthine Formula: C20H23N5O5S MolecularWeight: 445.49212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C(=O)C4=CC=CC=C4S3(=O)=O)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C(=O)C4=CC=CC=C4S3(=O)=O)CCC

InChI

InChI=1S/C20H23N5O5S/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-25-19(27)13-8-6-7-9-14(13)31(25,29)30/h6-9H,3-5,10-12H2,1-2H3,(H,22,26,28)