5-[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]sulfanyl-1,7-dicyclopropyl-4-oxidanylidene-pyrimido[4,5-d]pyrimidin-2-olate

Systemtic Name: 5-[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]sulfanyl-1,7-dicyclopropyl-4-oxidanylidene-pyrimido[4,5-d]pyrimidin-2-olate Openeye Name: 5-[(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl]sulfanyl-1,7-dicyclopropyl-4-oxo-pyrimido[4,5-d]pyrimidin-2-olate CAS Name: 5-[[(2S)-1-(1-azepanyl)-1-oxopropan-2-yl]thio]-1,7-dicyclopropyl-4-oxo-2-pyrimido[4,5-d]pyrimidinolate IUPAC Name: 5-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-1,7-dicyclopropyl-4-oxopyrimido[4,5-d]pyrimidin-2-olate Traditional Name: 5-[[(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl]thio]-1,7-dicyclopropyl-4-keto-pyrimido[4,5-d]pyrimidin-2-olate Formula: C21H26N5O3S- MolecularWeight: 428.52784

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)SC2=NC(=NC3=C2C(=O)N=C(N3C4CC4)[O-])C5CC5

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)SC2=NC(=NC3=C2C(=O)N=C(N3C4CC4)[O-])C5CC5

InChI

InChI=1S/C21H27N5O3S/c1-12(20(28)25-10-4-2-3-5-11-25)30-19-15-17(22-16(23-19)13-6-7-13)26(14-8-9-14)21(29)24-18(15)27/h12-14H,2-11H2,1H3,(H,24,27,29)/p-1/t12-/m0/s1