2-[(3S)-2-oxidanylideneazepan-3-yl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[(3S)-2-oxidanylideneazepan-3-yl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[(3S)-2-oxo-3-azepanyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[(3S)-2-ketoazepan-3-yl]thio]-6-propyl-pyrimidin-4-olate Formula: C13H18N3O2S- MolecularWeight: 280.36592

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SC2CCCCNC2=O)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)S[C@H]2CCCCNC2=O)[O-]

InChI

InChI=1S/C13H19N3O2S/c1-2-5-9-8-11(17)16-13(15-9)19-10-6-3-4-7-14-12(10)18/h8,10H,2-7H2,1H3,(H,14,18)(H,15,16,17)/p-1/t10-/m0/s1