1-(5-isothiocyanatohexyl)-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-(5-isothiocyanatohexyl)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-(5-isothiocyanatohexyl)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-(5-isothiocyanatohexyl)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-(5-isothiocyanatohexyl)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(5-isothiocyanatohexyl)-3,7-dimethyl-xanthine Formula: C14H19N5O2S MolecularWeight: 321.39796

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)N=C=S

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)N=C=S

InChI

InChI=1S/C14H19N5O2S/c1-10(16-9-22)6-4-5-7-19-13(20)11-12(15-8-17(11)2)18(3)14(19)21/h8,10H,4-7H2,1-3H3