Molecule ID: 11796121

IUPAC Name: [(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-1(12)-en-6-yl] sulfate

Description: The molecule is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.

SMILES: C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H]([C@@H](O)c3cc(=O)[n-]c(O)n3)NC3=[NH+]C[C@H]1N32

SELFIES: [C][C@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][N-1][C][Branch1][C][O][=N][Ring1][Branch2][N][C][=NH1+1][C][C@H1][Ring2][Ring1][#Branch2][N][Ring1][Branch1][Ring2][Ring1][Ring1]

InChI: InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H4,16,17,18,19,21,23,24,25,26)/t6-,7+,8-,10-,11+,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: -3.0