3-butyl-7-ethyl-8-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(2-methyl-1,3-benzothiazol-6-yl)amino]methyl]xanthine Formula: C20H24N6O2S MolecularWeight: 412.50856

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC4=C(C=C3)N=C(S4)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC4=C(C=C3)N=C(S4)C)CC

InChI

InChI=1S/C20H24N6O2S/c1-4-6-9-26-18-17(19(27)24-20(26)28)25(5-2)16(23-18)11-21-13-7-8-14-15(10-13)29-12(3)22-14/h7-8,10,21H,4-6,9,11H2,1-3H3,(H,24,27,28)