2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-5-(2-hydroxyethyl)-6-methyl-pyrimidin-4-olate

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-5-(2-hydroxyethyl)-6-methyl-pyrimidin-4-olate Openeye Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-5-(2-hydroxyethyl)-6-methyl-pyrimidin-4-olate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-5-(2-hydroxyethyl)-6-methyl-4-pyrimidinolate IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-5-(2-hydroxyethyl)-6-methylpyrimidin-4-olate Traditional Name: 5-(2-hydroxyethyl)-2-[[2-keto-2-(piperonylamino)ethyl]thio]-6-methyl-pyrimidin-4-olate Formula: C17H18N3O5S- MolecularWeight: 376.40692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC(=O)NCC2=CC3=C(C=C2)OCO3)[O-])CCO

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC(=O)NCC2=CC3=C(C=C2)OCO3)[O-])CCO

InChI

InChI=1S/C17H19N3O5S/c1-10-12(4-5-21)16(23)20-17(19-10)26-8-15(22)18-7-11-2-3-13-14(6-11)25-9-24-13/h2-3,6,21H,4-5,7-9H2,1H3,(H,18,22)(H,19,20,23)/p-1