(2S)-2-[[4-[[2,4-bis(azanyl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[[2,4-bis(azanyl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[(2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[(2,4-diamino-5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl]amino]glutaric acid Formula: C20H22N6O5S MolecularWeight: 458.49088

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(NC2=C1C(=NC(=N2)N)N)SC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CCC1=C(NC2=C1C(=NC(=N2)N)N)SC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N6O5S/c1-2-11-14-15(21)24-20(22)26-16(14)25-18(11)32-10-5-3-9(4-6-10)17(29)23-12(19(30)31)7-8-13(27)28/h3-6,12H,2,7-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H5,21,22,24,25,26)/t12-/m0/s1