2-[4-(1-adamantylcarbamothioyl)piperazin-1-ium-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: 2-[4-(1-adamantylcarbamothioyl)piperazin-1-ium-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate Openeye Name: 2-[4-(1-adamantylcarbamothioyl)piperazin-1-ium-1-yl]-8-ethyl-5-oxo-pyrido[2,3-d]pyrimidine-6-carboxylate CAS Name: 2-[4-[(1-adamantylamino)-sulfanylidenemethyl]-1-piperazin-1-iumyl]-8-ethyl-5-oxo-6-pyrido[2,3-d]pyrimidinecarboxylate IUPAC Name: 2-[4-(1-adamantylcarbamothioyl)piperazin-1-ium-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-[4-(1-adamantylthiocarbamoyl)piperazin-1-ium-1-yl]-8-ethyl-5-keto-pyrido[2,3-d]pyrimidine-6-carboxylate Formula: C25H32N6O3S MolecularWeight: 496.62498

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC45CC6CC(C4)CC(C6)C5)C(=O)[O-]

Isomeric SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC45CC6CC(C4)CC(C6)C5)C(=O)[O-]

InChI

InChI=1S/C25H32N6O3S/c1-2-29-14-19(22(33)34)20(32)18-13-26-23(27-21(18)29)30-3-5-31(6-4-30)24(35)28-25-10-15-7-16(11-25)9-17(8-15)12-25/h13-17H,2-12H2,1H3,(H,28,35)(H,33,34)