Molecule ID: 135484645

IUPAC Name: tetrasodium;4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonate

Description: The molecule is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid It has a role as a purinergic receptor P2X antagonist. It is an organic sodium salt and an organosulfonate salt. It contains a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.

SMILES: Cc1nc(N=Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)O)c(COP(=O)([O-])[O-])c(C=O)c1[O-].[Na+].[Na+].[Na+].[Na+]

SELFIES: [C][C][=N][C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][Ring1][C][=O][=C][Ring2][Ring1][=C][O-1].[Na+1].[Na+1].[Na+1].[Na+1]

InChI: InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4

Molecular Properties:
- Polar Surface Area: 279.0 Ų
- LogP: nan