6-Benzylsulfanyl-9H-purine
نویسندگان
چکیده
The phenyl ring of the title compound, C(12)H(10)N(4)S, a purine derivative, is oriented at a dihedral angle of 76.65 (6)° with respect to the purine ring system. An inter-molecular N-H⋯N hydrogen bonds stabilizes the crystal structure.
منابع مشابه
9-Benzyl-6-benzylsulfanyl-9H-purin-2-amine
In the title compound, C19H17N5S, the dihedral angles between the purine ring system (r.m.s. deviation = 0.009 Å) and the S-bound and methyl-ene-bound phenyl rings are 74.67 (8) and 71.28 (7)°, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯N hydrogen bonds generate R 2 (2)(8) loops. C-H⋯N inter-actions link the dimers into (100) sheets.
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A theoretical study at the B3LYP/6-31++G(d,p) level was performed on the tatumerization of 7H-purine-2, 6-diamine into 9H-purine-2, 6-diamine. Such a tautomerism can take place via three different pathways namely A, B, and C. The energetic results associated with the gas phase reveal that pathways A, B, and C display a very high activation Gibbs free energy of 45.1, 68.6 and 48.9 kcal/mol, resp...
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In the title compound, trans-[PtCl2(C15H15ClFN5)2], the Pt(II) atom, located on an inversion centre, is coordinated by the purine N atoms of the 2-chloro-6-[(3-fluoro-benz-yl)amino]-9-isopropyl-9H-purine ligands and two Cl atoms in a slightly distorted trans-square-planar coordination geometry [N-Pt-Cl angles = 89.91 (5) and 90.09 (5)°]. Weak intra-molecular N-H⋯Cl contacts occur. In the crysta...
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In the title compound, C17H20ClN5O2, the benzene ring and the purine ring system make a dihedral angle of 78.56 (4)°. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers. C-H⋯O and C-H⋯Cl contacts further link the mol-ecules, forming a three-dimensional network.
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