[(2S,3R)-3-(6-benzamidopurin-9-yl)oxan-2-yl] thiocyanate

Systemtic Name: [(2S,3R)-3-(6-benzamidopurin-9-yl)oxan-2-yl] thiocyanate Openeye Name: [(2S,3R)-3-(6-benzamidopurin-9-yl)tetrahydropyran-2-yl] thiocyanate CAS Name: thiocyanic acid [(2S,3R)-3-(6-benzamido-9-purinyl)-2-oxanyl] ester IUPAC Name: [(2S,3R)-3-(6-benzamidopurin-9-yl)oxan-2-yl] thiocyanate Traditional Name: thiocyanic acid [(2S,3R)-3-(6-benzamidopurin-9-yl)tetrahydropyran-2-yl] ester Formula: C18H16N6O2S MolecularWeight: 380.42364

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(OC1)SC#N)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4

Isomeric SMILES

C1C[C@H]([C@@H](OC1)SC#N)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C18H16N6O2S/c19-9-27-18-13(7-4-8-26-18)24-11-22-14-15(20-10-21-16(14)24)23-17(25)12-5-2-1-3-6-12/h1-3,5-6,10-11,13,18H,4,7-8H2,(H,20,21,23,25)/t13-,18+/m1/s1