(5S,7R)-3-[5-chloranyl-4-(furan-2-ylmethylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid

Systemtic Name: (5S,7R)-3-[5-chloranyl-4-(furan-2-ylmethylamino)-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid Openeye Name: (5S,7R)-3-[5-chloro-4-(2-furylmethylamino)-6-oxo-pyridazin-1-yl]adamantane-1-carboxylic acid CAS Name: (5S,7R)-3-[5-chloro-4-(2-furanylmethylamino)-6-oxo-1-pyridazinyl]-1-adamantanecarboxylic acid IUPAC Name: (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid Traditional Name: (5S,7R)-3-[5-chloro-4-(2-furfurylamino)-6-keto-pyridazin-1-yl]adamantane-1-carboxylic acid Formula: C20H22ClN3O4 MolecularWeight: 403.85938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCC5=CC=CO5)Cl)C(=O)O

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)N4C(=O)C(=C(C=N4)NCC5=CC=CO5)Cl)C(=O)O

InChI

InChI=1S/C20H22ClN3O4/c21-16-15(22-9-14-2-1-3-28-14)10-23-24(17(16)25)20-7-12-4-13(8-20)6-19(5-12,11-20)18(26)27/h1-3,10,12-13,22H,4-9,11H2,(H,26,27)/t12-,13+,19?,20?