ethyl 4,5-dimethyl-2-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]thiophene-3-carboxylate

Systemtic Name: ethyl 4,5-dimethyl-2-[2-(7H-purin-6-ylsulfanyl)ethanoylamino]thiophene-3-carboxylate Openeye Name: ethyl 4,5-dimethyl-2-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate CAS Name: 4,5-dimethyl-2-[[1-oxo-2-(7H-purin-6-ylthio)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 4,5-dimethyl-2-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate Traditional Name: 4,5-dimethyl-2-[[2-(7H-purin-6-ylthio)acetyl]amino]thiophene-3-carboxylic acid ethyl ester Formula: C16H17N5O3S2 MolecularWeight: 391.46788

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CSC2=NC=NC3=C2NC=N3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CSC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C16H17N5O3S2/c1-4-24-16(23)11-8(2)9(3)26-14(11)21-10(22)5-25-15-12-13(18-6-17-12)19-7-20-15/h6-7H,4-5H2,1-3H3,(H,21,22)(H,17,18,19,20)