3-butyl-7-ethyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(6-methyl-1H-benzimidazol-2-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(6-methyl-1H-benzimidazol-2-yl)thio]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)CSC3=NC4=C(N3)C=C(C=C4)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=C(N3)C=C(C=C4)C)CC

InChI

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