diethyl 2-acetamido-2-[4-(7H-purin-6-ylsulfanyl)butyl]propanedioate

Systemtic Name: diethyl 2-acetamido-2-[4-(7H-purin-6-ylsulfanyl)butyl]propanedioate Openeye Name: diethyl 2-acetamido-2-[4-(7H-purin-6-ylsulfanyl)butyl]propanedioate CAS Name: 2-acetamido-2-[4-(7H-purin-6-ylthio)butyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-[4-(7H-purin-6-ylsulfanyl)butyl]propanedioate Traditional Name: 2-acetamido-2-[4-(7H-purin-6-ylthio)butyl]malonic acid diethyl ester Formula: C18H25N5O5S MolecularWeight: 423.4866

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCCSC1=NC=NC2=C1NC=N2)(C(=O)OCC)NC(=O)C

Isomeric SMILES

CCOC(=O)C(CCCCSC1=NC=NC2=C1NC=N2)(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C18H25N5O5S/c1-4-27-16(25)18(23-12(3)24,17(26)28-5-2)8-6-7-9-29-15-13-14(20-10-19-13)21-11-22-15/h10-11H,4-9H2,1-3H3,(H,23,24)(H,19,20,21,22)