2-azanyl-3-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)sulfanyl-propanoic acid

Systemtic Name: 2-azanyl-3-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)sulfanyl-propanoic acid Openeye Name: 2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)sulfanyl-propanoic acid CAS Name: 2-amino-3-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]thio]propanoic acid IUPAC Name: 2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid Traditional Name: 2-amino-3-[(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)thio]propionic acid Formula: C17H23N7O3S MolecularWeight: 405.47462

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23N7O3S/c1-3-4-7-24-12-13(20-16(24)23-8-5-19-6-9-23)21-17(22(2)14(12)25)28-10-11(18)15(26)27/h11,19H,5-10,18H2,1-2H3,(H,26,27)