methyl 2-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)sulfanylethanoate

Systemtic Name: methyl 2-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)sulfanylethanoate Openeye Name: methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)sulfanylacetate CAS Name: 2-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate Traditional Name: 2-[(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)thio]acetic acid methyl ester Formula: C17H22N6O3S MolecularWeight: 390.45998

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SCC(=O)OC

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SCC(=O)OC

InChI

InChI=1S/C17H22N6O3S/c1-4-5-8-23-13-14(19-16(23)22-9-6-18-7-10-22)20-17(21(2)15(13)25)27-11-12(24)26-3/h18H,6-11H2,1-3H3