{[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 4119
• Molecular Formular: C6H14O12P2
• Molecular Mass: 340.115682
• Monoisotopic Mass: 339.99604915
• SMILES: O[C@@H]1[C@@H](O)[C@@](O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O
• Canonical SMILES: O[C@H]1[C@@H](COP(=O)(O)O)O[C@]([C@@H]1O)(O)COP(=O)(O)O
• InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m1/s1
• InChIKey: RNBGYGVWRKECFJ-JGWLITMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: fructose-1,6-diphosphate
• Synonyms: Fructose-1,6-Diphosphate

Database IDs

• PubChem SID: 46506743; 160967551
• PubChem CID: 46937007

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8894222
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -7.8993273
• LogD (pH = 7.4): -10.122648
• Log P: -3.0051315
• Molar Refractivity: 58.1066 cm^3
• Polarizability: 24.468803 Å^3
• Polar Surface Area: 203.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.51
• LOG S: -1.33
• Solubility (Water): 1.61e+01 g/l

DETAILS

DrugBank - DB04551

Drug information: experimental