sodium (2S)-5-azanyl-2-[[4-[3-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]phenyl]carbonylamino]pentanoate

Systemtic Name: sodium (2S)-5-azanyl-2-[[4-[3-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]phenyl]carbonylamino]pentanoate Openeye Name: sodium (2S)-5-amino-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanoate CAS Name: sodium (2S)-5-amino-2-[[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]phenyl]-oxomethyl]amino]pentanoate IUPAC Name: sodium (2S)-5-amino-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanoate Traditional Name: sodium (2S)-5-amino-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]valerate Formula: C21H26N7NaO3 MolecularWeight: 447.46601

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCCC2=CNC3=C2C(=NC(=N3)N)N)C(=O)NC(CCCN)C(=O)[O-].[Na+]

Isomeric SMILES

C1=CC(=CC=C1CCCC2=CNC3=C2C(=NC(=N3)N)N)C(=O)N[C@@H](CCCN)C(=O)[O-].[Na+]

InChI

InChI=1S/C21H27N7O3.Na/c22-10-2-5-15(20(30)31)26-19(29)13-8-6-12(7-9-13)3-1-4-14-11-25-18-16(14)17(23)27-21(24)28-18;/h6-9,11,15H,1-5,10,22H2,(H,26,29)(H,30,31)(H5,23,24,25,27,28);/q;+1/p-1/t15-;/m0./s1