{[(2R,3S,4R,6R)-3,4-dihydroxy-6-methoxy-6-(methoxycarbonyl)oxan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 173928
• Molecular Formular: C9H17O10P
• Molecular Mass: 316.199041
• Monoisotopic Mass: 316.05593337
• SMILES: [C@@H]1([C@@H](C[C@@](O[C@H]1COP(=O)(O)O)(C(=O)OC)OC)O)O
• Canonical SMILES: COC(=O)[C@]1(OC)O[C@@H](COP(=O)(O)O)[C@H]([C@@H](C1)O)O
• InChI: InChI=1S/C9H17O10P/c1-16-8(12)9(17-2)3-5(10)7(11)6(19-9)4-18-20(13,14)15/h5-7,10-11H,3-4H2,1-2H3,(H2,13,14,15)/t5-,6-,7+,9-/m1/s1
• InChIKey: KJQADXROFHHYNJ-JAGXHNFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,6R)-3,4-dihydroxy-6-methoxy-6-(methoxycarbonyl)oxan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [(2R,3S,4R,6R)-3,4-dihydroxy-6-methoxy-6-(methoxycarbonyl)oxan-2-yl]methoxyphosphonic acid
• Synonyms: Methyl 3-Deoxy-D-arabino-2-heptulopyranosidonic Acid Methyl Ester 7-(Dihydrogen Phosphate); Methyl (Methyl 3-Deoxy-D-arabino-heptulopyranosid)onate-7-phosphate

Database IDs

• CAS Number: 91382-80-8
• PubChem SID: 164229838
• PubChem CID: 10980004

CALCULATED PROPERTIES

• Acid pKa: 1.2212714
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.7919915
• LogD (pH = 7.4): -4.8833237
• Log P: -1.3497779
• Molar Refractivity: 61.1483 cm^3
• Polarizability: 25.467472 Å^3
• Polar Surface Area: 151.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Colourless Oil