[(2R,3S)-2-(6-chloranylpurin-9-yl)-1-oxidanylidene-4-(phenylcarbonyloxymethyl)thietan-3-yl]methyl benzoate

Systemtic Name: [(2R,3S)-2-(6-chloranylpurin-9-yl)-1-oxidanylidene-4-(phenylcarbonyloxymethyl)thietan-3-yl]methyl benzoate Openeye Name: [(3S,4R)-2-(benzoyloxymethyl)-4-(6-chloropurin-9-yl)-1-oxo-thietan-3-yl]methyl benzoate CAS Name: benzoic acid [(3S,4R)-2-(benzoyloxymethyl)-4-(6-chloro-9-purinyl)-1-oxo-3-thietanyl]methyl ester IUPAC Name: [(3S,4R)-2-(benzoyloxymethyl)-4-(6-chloropurin-9-yl)-1-oxothietan-3-yl]methyl benzoate Traditional Name: benzoic acid [(3S,4R)-2-(benzoyloxymethyl)-4-(6-chloropurin-9-yl)-1-keto-thietan-3-yl]methyl ester Formula: C24H19ClN4O5S MolecularWeight: 510.94946

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCC2C(S(=O)C2N3C=NC4=C3N=CN=C4Cl)COC(=O)C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H](S(=O)C2COC(=O)C3=CC=CC=C3)N4C=NC5=C4N=CN=C5Cl

InChI

InChI=1S/C24H19ClN4O5S/c25-20-19-21(27-13-26-20)29(14-28-19)22-17(11-33-23(30)15-7-3-1-4-8-15)18(35(22)32)12-34-24(31)16-9-5-2-6-10-16/h1-10,13-14,17-18,22H,11-12H2/t17-,18?,22+,35?/m0/s1