dimethyl 2-[(3-methyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]pentanedioate hydrate

Systemtic Name: dimethyl 2-[(3-methyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]pentanedioate hydrate Openeye Name: dimethyl 2-[(3-methyl-4-oxo-phthalazine-1-carbonyl)amino]pentanedioate hydrate CAS Name: 2-[[(3-methyl-4-oxo-1-phthalazinyl)-oxomethyl]amino]pentanedioic acid dimethyl ester hydrate IUPAC Name: dimethyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]pentanedioate hydrate Traditional Name: 2-[(4-keto-3-methyl-phthalazine-1-carbonyl)amino]glutaric acid dimethyl ester hydrate Formula: C17H21N3O7 MolecularWeight: 379.36454

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NC(CCC(=O)OC)C(=O)OC.O

Isomeric SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NC(CCC(=O)OC)C(=O)OC.O

InChI

InChI=1S/C17H19N3O6.H2O/c1-20-16(23)11-7-5-4-6-10(11)14(19-20)15(22)18-12(17(24)26-3)8-9-13(21)25-2;/h4-7,12H,8-9H2,1-3H3,(H,18,22);1H2