Molecule ID: 11180203

IUPAC Name: [(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] 6-sulfanylhexyl hydrogen phosphate

Description: The molecule is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol.

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

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

InChI: InChI=1S/C18H36NO13PS/c19-9-11(22)10(21)8(7-20)30-18(9)31-16-14(25)12(23)13(24)15(26)17(16)32-33(27,28)29-5-3-1-2-4-6-34/h8-18,20-26,34H,1-7,19H2,(H,27,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 243.0 Ų
- LogP: -6.7