[2-(6-benzamidopurin-9-yl)-2-(2-oxidanylidenepyrrolidin-1-yl)ethyl] thiocyanate

Systemtic Name: [2-(6-benzamidopurin-9-yl)-2-(2-oxidanylidenepyrrolidin-1-yl)ethyl] thiocyanate Openeye Name: [2-(6-benzamidopurin-9-yl)-2-(2-oxopyrrolidin-1-yl)ethyl] thiocyanate CAS Name: thiocyanic acid [2-(6-benzamido-9-purinyl)-2-(2-oxo-1-pyrrolidinyl)ethyl] ester IUPAC Name: [2-(6-benzamidopurin-9-yl)-2-(2-oxopyrrolidin-1-yl)ethyl] thiocyanate Traditional Name: thiocyanic acid [2-(6-benzamidopurin-9-yl)-2-(2-ketopyrrolidino)ethyl] ester Formula: C19H17N7O2S MolecularWeight: 407.44898

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N(C1)C(CSC#N)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4

Isomeric SMILES

C1CC(=O)N(C1)C(CSC#N)N2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C19H17N7O2S/c20-10-29-9-14(25-8-4-7-15(25)27)26-12-23-16-17(21-11-22-18(16)26)24-19(28)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-9H2,(H,21,22,24,28)