{[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid

• ChemBase ID: 2478
• Molecular Formular: C6H16O12P2
• Molecular Mass: 342.131562
• Monoisotopic Mass: 342.01169921
• SMILES: O[C@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
• Canonical SMILES: O[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)[C@@H](COP(=O)(O)O)O
• InChI: InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5+,6+/m1/s1
• InChIKey: WOYYTQHMNDWRCW-ZXXMMSQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid
• IUPAC Traditional name: @1,6-di-O-phosphono-D-allitol
• Synonyms: 1,6-Di-O-Phosphono-D-Allitol

Database IDs

• PubChem SID: 160965928; 46505890
• PubChem CID: 449501

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1909142
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -8.789249
• LogD (pH = 7.4): -10.573829
• Log P: -3.977151
• Molar Refractivity: 60.1494 cm^3
• Polarizability: 25.068764 Å^3
• Polar Surface Area: 214.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.7
• LOG S: -1.33
• Solubility (Water): 1.62e+01 g/l

DETAILS

DrugBank - DB02760

Drug information: experimental