3-[(5-oxidanyl-2-oxidanylidene-benzo[a]phenoxazin-9-yl)-(3-sulfopropyl)amino]propanoic acid

Systemtic Name: 3-[(5-oxidanyl-2-oxidanylidene-benzo[a]phenoxazin-9-yl)-(3-sulfopropyl)amino]propanoic acid Openeye Name: 3-[(5-hydroxy-2-oxo-benzo[a]phenoxazin-9-yl)-(3-sulfopropyl)amino]propanoic acid CAS Name: 3-[(5-hydroxy-2-oxo-9-benzo[a]phenoxazinyl)-(3-sulfopropyl)amino]propanoic acid IUPAC Name: 3-[(5-hydroxy-2-oxobenzo[a]phenoxazin-9-yl)-(3-sulfopropyl)amino]propanoic acid Traditional Name: 3-[(5-hydroxy-2-keto-benzo[a]phenoxazin-9-yl)-(3-sulfopropyl)amino]propionic acid Formula: C22H20N2O8S MolecularWeight: 472.4678

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1N(CCCS(=O)(=O)O)CCC(=O)O)OC3=CC(=C4C=CC(=O)C=C4C3=N2)O

Isomeric SMILES

C1=CC2=C(C=C1N(CCCS(=O)(=O)O)CCC(=O)O)OC3=CC(=C4C=CC(=O)C=C4C3=N2)O

InChI

InChI=1S/C22H20N2O8S/c25-14-3-4-15-16(11-14)22-20(12-18(15)26)32-19-10-13(2-5-17(19)23-22)24(8-6-21(27)28)7-1-9-33(29,30)31/h2-5,10-12,26H,1,6-9H2,(H,27,28)(H,29,30,31)