{[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl]oxy}phosphonic acid

• ChemBase ID: 129427
• Molecular Formular: C7H15O10P
• Molecular Mass: 290.161761
• Monoisotopic Mass: 290.04028331
• SMILES: O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)O
• Canonical SMILES: OCC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
• InChI: InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
• InChIKey: JDTUMPKOJBQPKX-GBNDHIKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl]oxy}phosphonic acid
• IUPAC Traditional name: sedoheptulose-7-phosphate
• Synonyms: Sedoheptulose 7-phosphate

Database IDs

• CAS Number: 2646-35-7
• PubChem SID: 162223721
• PubChem CID: 165007
• CHEBI ID: 15721
• Chemspider ID: 144663
• MeSH Name: sedoheptulose+7-phosphate
• Wikipedia Title: Sedoheptulose_7-phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.4919086
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -6.4270296
• LogD (pH = 7.4): -7.3227386
• Log P: -4.0209327
• Molar Refractivity: 54.3972 cm^3
• Polarizability: 22.397955 Å^3
• Polar Surface Area: 184.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false