Molecule ID: 11811519

IUPAC Name: [(2R,3R,4R,5S,6R)-2-[[(3aS,4R,5S,6S,7R,7aR)-5,6,7-trihydroxy-2-oxido-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium

Description: The molecule is zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate.

SMILES: N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)(O)O[C@H]32)O[C@H](CO)[C@@H](O)[C@@H]1O

SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -5.7