3-[[3-[2-(2-azanyl-4-oxidanylidene-1H-pyrimidin-6-yl)ethyl]-1-methyl-indazol-6-yl]carbonylamino]-2-(isoquinolin-5-ylsulfonylamino)propanoic acid

Systemtic Name: 3-[[3-[2-(2-azanyl-4-oxidanylidene-1H-pyrimidin-6-yl)ethyl]-1-methyl-indazol-6-yl]carbonylamino]-2-(isoquinolin-5-ylsulfonylamino)propanoic acid Openeye Name: 3-[[3-[2-(2-amino-4-oxo-1H-pyrimidin-6-yl)ethyl]-1-methyl-indazole-6-carbonyl]amino]-2-(5-isoquinolylsulfonylamino)propanoic acid CAS Name: 3-[[[3-[2-(2-amino-4-oxo-1H-pyrimidin-6-yl)ethyl]-1-methyl-6-indazolyl]-oxomethyl]amino]-2-(5-isoquinolinylsulfonylamino)propanoic acid IUPAC Name: 3-[[3-[2-(2-amino-4-oxo-1H-pyrimidin-6-yl)ethyl]-1-methylindazole-6-carbonyl]amino]-2-(isoquinolin-5-ylsulfonylamino)propanoic acid Traditional Name: 3-[[3-[2-(2-amino-4-keto-1H-pyrimidin-6-yl)ethyl]-1-methyl-indazole-6-carbonyl]amino]-2-(5-isoquinolylsulfonylamino)propionic acid Formula: C27H26N8O6S MolecularWeight: 590.61034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=CC(=C2)C(=O)NCC(C(=O)O)NS(=O)(=O)C3=CC=CC4=C3C=CN=C4)C(=N1)CCC5=CC(=O)N=C(N5)N

Isomeric SMILES

CN1C2=C(C=CC(=C2)C(=O)NCC(C(=O)O)NS(=O)(=O)C3=CC=CC4=C3C=CN=C4)C(=N1)CCC5=CC(=O)N=C(N5)N

InChI

InChI=1S/C27H26N8O6S/c1-35-22-11-15(5-7-19(22)20(33-35)8-6-17-12-24(36)32-27(28)31-17)25(37)30-14-21(26(38)39)34-42(40,41)23-4-2-3-16-13-29-10-9-18(16)23/h2-5,7,9-13,21,34H,6,8,14H2,1H3,(H,30,37)(H,38,39)(H3,28,31,32,36)