8-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-7-methyl-purine-2,6-dione

Systemtic Name: 8-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-7-methyl-purine-2,6-dione Openeye Name: 8-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-[(1,3-benzothiazol-2-ylthio)methyl]-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[(1,3-benzothiazol-2-ylthio)methyl]-3-butyl-7-methyl-xanthine Formula: C18H19N5O2S2 MolecularWeight: 401.50576

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4S3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4S3)C

InChI

InChI=1S/C18H19N5O2S2/c1-3-4-9-23-15-14(16(24)21-17(23)25)22(2)13(20-15)10-26-18-19-11-7-5-6-8-12(11)27-18/h5-8H,3-4,9-10H2,1-2H3,(H,21,24,25)