3-[[4-[[(2-azanylpyrimidin-4-yl)amino]methyl]phenyl]carbonylamino]-2-(butylsulfonylamino)propanoic acid

Systemtic Name: 3-[[4-[[(2-azanylpyrimidin-4-yl)amino]methyl]phenyl]carbonylamino]-2-(butylsulfonylamino)propanoic acid Openeye Name: 3-[[4-[[(2-aminopyrimidin-4-yl)amino]methyl]benzoyl]amino]-2-(butylsulfonylamino)propanoic acid CAS Name: 3-[[[4-[[(2-amino-4-pyrimidinyl)amino]methyl]phenyl]-oxomethyl]amino]-2-(butylsulfonylamino)propanoic acid IUPAC Name: 3-[[4-[[(2-aminopyrimidin-4-yl)amino]methyl]benzoyl]amino]-2-(butylsulfonylamino)propanoic acid Traditional Name: 3-[[4-[[(2-aminopyrimidin-4-yl)amino]methyl]benzoyl]amino]-2-(butylsulfonylamino)propionic acid Formula: C19H26N6O5S MolecularWeight: 450.51194

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)NC(CNC(=O)C1=CC=C(C=C1)CNC2=NC(=NC=C2)N)C(=O)O

Isomeric SMILES

CCCCS(=O)(=O)NC(CNC(=O)C1=CC=C(C=C1)CNC2=NC(=NC=C2)N)C(=O)O

InChI

InChI=1S/C19H26N6O5S/c1-2-3-10-31(29,30)25-15(18(27)28)12-23-17(26)14-6-4-13(5-7-14)11-22-16-8-9-21-19(20)24-16/h4-9,15,25H,2-3,10-12H2,1H3,(H,23,26)(H,27,28)(H3,20,21,22,24)