diethyl 2-acetamido-2-[3-(7H-purin-6-ylsulfanyl)propyl]propanedioate

Systemtic Name: diethyl 2-acetamido-2-[3-(7H-purin-6-ylsulfanyl)propyl]propanedioate Openeye Name: diethyl 2-acetamido-2-[3-(7H-purin-6-ylsulfanyl)propyl]propanedioate CAS Name: 2-acetamido-2-[3-(7H-purin-6-ylthio)propyl]propanedioic acid diethyl ester IUPAC Name: diethyl 2-acetamido-2-[3-(7H-purin-6-ylsulfanyl)propyl]propanedioate Traditional Name: 2-acetamido-2-[3-(7H-purin-6-ylthio)propyl]malonic acid diethyl ester Formula: C17H23N5O5S MolecularWeight: 409.46002

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCSC1=NC=NC2=C1NC=N2)(C(=O)OCC)NC(=O)C

Isomeric SMILES

CCOC(=O)C(CCCSC1=NC=NC2=C1NC=N2)(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C17H23N5O5S/c1-4-26-15(24)17(22-11(3)23,16(25)27-5-2)7-6-8-28-14-12-13(19-9-18-12)20-10-21-14/h9-10H,4-8H2,1-3H3,(H,22,23)(H,18,19,20,21)