5-[5-(2-azanylpyrimidin-4-yl)-3-carboxy-1H-pyrrol-2-yl]-2-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid

Systemtic Name: 5-[5-(2-azanylpyrimidin-4-yl)-3-carboxy-1H-pyrrol-2-yl]-2-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid Openeye Name: 5-[5-(2-aminopyrimidin-4-yl)-3-carboxy-1H-pyrrol-2-yl]-2-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid CAS Name: 5-[5-(2-amino-4-pyrimidinyl)-3-carboxy-1H-pyrrol-2-yl]-2-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid IUPAC Name: 5-[5-(2-aminopyrimidin-4-yl)-3-carboxy-1H-pyrrol-2-yl]-2-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid Traditional Name: 5-[5-(2-aminopyrimidin-4-yl)-3-carboxy-1H-pyrrol-2-yl]-2-tert-butyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid Formula: C23H26N5O4+ MolecularWeight: 436.48364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[N+]1(CCC2=C(C=CC=C2C1)C3=C(C=C(N3)C4=NC(=NC=C4)N)C(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)[N+]1(CCC2=C(C=CC=C2C1)C3=C(C=C(N3)C4=NC(=NC=C4)N)C(=O)O)C(=O)O

InChI

InChI=1S/C23H25N5O4/c1-23(2,3)28(22(31)32)10-8-14-13(12-28)5-4-6-15(14)19-16(20(29)30)11-18(26-19)17-7-9-25-21(24)27-17/h4-7,9,11H,8,10,12H2,1-3H3,(H4-,24,25,26,27,29,30,31,32)/p+1