dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate

• ChemBase ID: 308892
• Molecular Formular: C12H21K2O14P
• Molecular Mass: 498.457101
• Monoisotopic Mass: 497.99430534
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+].[K+]
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[K+].[K+]
• InChI: InChI=1S/C12H23O14P.2K/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22;;/h3-19H,1-2H2,(H2,20,21,22);;/q;2*+1/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-;;/m1../s1
• InChIKey: YKCUKYNZTFYPHM-CTDSUHBFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate
• Synonyms: TREHALOSE 6-PHOSPHATE DIPOTASSIUM SALT

Database IDs

• CAS Number: 136632-28-5

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -7.268887
• LogD (pH = 7.4): -8.359058
• Log P: -4.826941
• Molar Refractivity: 76.9662 cm^3
• Polarizability: 33.349773 Å^3
• Polar Surface Area: 241.72 Å^2