tert-butyl 4-(7-but-2-ynyl-2-chloranyl-6-oxidanylidene-1-prop-2-enyl-purin-8-yl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-(7-but-2-ynyl-2-chloranyl-6-oxidanylidene-1-prop-2-enyl-purin-8-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-(1-allyl-7-but-2-ynyl-2-chloro-6-oxo-purin-8-yl)piperazine-1-carboxylate CAS Name: 4-(7-but-2-ynyl-2-chloro-6-oxo-1-prop-2-enyl-8-purinyl)-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1-prop-2-enylpurin-8-yl)piperazine-1-carboxylate Traditional Name: 4-(1-allyl-7-but-2-ynyl-2-chloro-6-keto-purin-8-yl)piperazine-1-carboxylic acid tert-butyl ester Formula: C21H27ClN6O3 MolecularWeight: 446.93048

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC=C)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC=C)Cl

InChI

InChI=1S/C21H27ClN6O3/c1-6-8-10-27-15-16(23-18(22)28(9-7-2)17(15)29)24-19(27)25-11-13-26(14-12-25)20(30)31-21(3,4)5/h7H,2,9-14H2,1,3-5H3