(2S)-2-[[4-[1-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[1-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[1-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[1-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[1-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[1-(2-amino-4-keto-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]glutaric acid Formula: C20H21N5O6 MolecularWeight: 427.41064

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O)C2=CNC3=C2C(=O)N=C(N3)N

Isomeric SMILES

CC(C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C2=CNC3=C2C(=O)N=C(N3)N

InChI

InChI=1S/C20H21N5O6/c1-9(12-8-22-16-15(12)18(29)25-20(21)24-16)10-2-4-11(5-3-10)17(28)23-13(19(30)31)6-7-14(26)27/h2-5,8-9,13H,6-7H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t9?,13-/m0/s1