Molecule ID: 118796934

IUPAC Name: [(1R,2R,3S,4S,5S)-5-azaniumyl-2,3,4-trihydroxycyclohexyl]methyl phosphate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is a conjugate base of a validamine 7-phosphate.

SMILES: N[C@H]1C[C@H](COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [N][C@H1][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]

InChI: InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+,7+/m1/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: -6.3