N-[9-[2-(hydroxymethyl)-3-sulfanyl-propyl]-6-oxidanylidene-3H-purin-2-yl]benzamide

Systemtic Name: N-[9-[2-(hydroxymethyl)-3-sulfanyl-propyl]-6-oxidanylidene-3H-purin-2-yl]benzamide Openeye Name: N-[9-[2-(hydroxymethyl)-3-sulfanyl-propyl]-6-oxo-3H-purin-2-yl]benzamide CAS Name: N-[9-[2-(hydroxymethyl)-3-mercaptopropyl]-6-oxo-3H-purin-2-yl]benzamide IUPAC Name: N-[9-[2-(hydroxymethyl)-3-sulfanylpropyl]-6-oxo-3H-purin-2-yl]benzamide Traditional Name: N-[9-[3-hydroxy-2-(mercaptomethyl)propyl]-6-keto-3H-purin-2-yl]benzamide Formula: C16H17N5O3S MolecularWeight: 359.40288

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC2=NC(=O)C3=C(N2)N(C=N3)CC(CO)CS

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC2=NC(=O)C3=C(N2)N(C=N3)CC(CO)CS

InChI

InChI=1S/C16H17N5O3S/c22-7-10(8-25)6-21-9-17-12-13(21)18-16(20-15(12)24)19-14(23)11-4-2-1-3-5-11/h1-5,9-10,22,25H,6-8H2,(H2,18,19,20,23,24)