lithium(1+) ion 4-methyl-2-oxo-2H-chromen-7-yl (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

• ChemBase ID: 174471
• Molecular Formular: C16H18LiO11P
• Molecular Mass: 424.222281
• Monoisotopic Mass: 424.07467758
• SMILES: c1(ccc2c(c1)oc(=O)cc2C)OP(=O)(O[C@@H]1[C@H]([C@H]([C@H]([C@H]([C@@H]1O)O)O)O)O)[O-].[Li+]
• Canonical SMILES: O[C@@H]1[C@H](OP(=O)(Oc2ccc3c(c2)oc(=O)cc3C)[O-])[C@@H](O)[C@H]([C@H]([C@H]1O)O)O.[Li+]
• InChI: InChI=1S/C16H19O11P.Li/c1-6-4-10(17)25-9-5-7(2-3-8(6)9)26-28(23,24)27-16-14(21)12(19)11(18)13(20)15(16)22;/h2-5,11-16,18-22H,1H3,(H,23,24);/q;+1/p-1/t11-,12-,13-,14+,15-,16-;/m1./s1
• InChIKey: BQRKNWNJVSTCIP-RALWWNRDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 4-methyl-2-oxo-2H-chromen-7-yl (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
• IUPAC Traditional name: lithium(1+) ion 4-methyl-2-oxochromen-7-yl (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
• Synonyms: 1-(4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen phosphate) myo-Inositol Monolithium Salt; 4-Methylumbelliferyl myo-Inositol 1-Phosphate Lithium Salt

Database IDs

• CAS Number: 244145-22-0
• PubChem SID: 164230381
• PubChem CID: 71750661

CALCULATED PROPERTIES

• Acid pKa: 1.3160694
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.129863
• LogD (pH = 7.4): -4.136467
• Log P: -1.760148
• Molar Refractivity: 89.5587 cm^3
• Polarizability: 36.36906 Å^3
• Polar Surface Area: 186.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M333060

A novel potentially fluorogenic compounds for detection of bacterial.

REFERENCES

• Young, R., et al.: Eur. J. Med. Chem., 29, 537 (29)