ChemSpider 2D Image | (1S,2R,3S,4S,5R,6S)-2,3,5-Trihydroxy-6-[(hydroxy{[(1R)-1-(2-nitrophenyl)ethyl]sulfanyl}phosphoryl)oxy]-1,4-cyclohexanediyl bis[dihydrogen (phosphate)] | C14H22NO16P3S

(1S,2R,3S,4S,5R,6S)-2,3,5-Trihydroxy-6-[(hydroxy{[(1R)-1-(2-nitrophenyl)ethyl]sulfanyl}phosphoryl)oxy]-1,4-cyclohexanediyl bis[dihydrogen (phosphate)]

  • Molecular FormulaC14H22NO16P3S
  • Average mass585.308 Da
  • Monoisotopic mass584.987183 Da
  • ChemSpider ID2340691

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,2R,3S,4S,5R,6S)-2,3,5-Trihydroxy-6-[(hydroxy{[(1R)-1-(2-nitrophenyl)ethyl]sulfanyl}phosphoryl)oxy]-1,4-cyclohexandiylbis[dihydrogen(phosphat)] [German] [ACD/IUPAC Name]
(1S,2R,3S,4S,5R,6S)-2,3,5-Trihydroxy-6-[(hydroxy{[(1R)-1-(2-nitrophenyl)ethyl]sulfanyl}phosphoryl)oxy]-1,4-cyclohexanediyl bis[dihydrogen (phosphate)] [ACD/IUPAC Name]
Bis[dihydrogéno(phosphate)] de (1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-[(hydroxy{[(1R)-1-(2-nitrophényl)éthyl]sulfanyl}phosphoryl)oxy]-1,4-cyclohexanediyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, S-[(1R)-1-(2-nitrophenyl)ethyl] O-[(1S,2R,3S,4S,5R,6S)-2,4,5-trihydroxy-3,6-bis(phosphonooxy)cyclohexyl] ester [ACD/Index Name]
165036-14-6 [RN]
2-(S-(1-(2-Nitrophenyl)ethyl)thiophosphoryloxy)inositol 1,4-bis(dihydrogen phosphate)
Caged 5-thio-insp3
D-myo-Inositol, 1,4-bis(dihydrogen phosphate) 5-(S-(1-(2-nitrophenyl)e thyl) hydrogen phosphorothioa
D-myo-Inositol, 1,4-bis(dihydrogen phosphate) 5-(S-(1-(2-nitrophenyl)ethyl) hydrogen phosphorothioate), (R)-
D-myo-Inositol,1,4-bis(dihydrogen phosphate) 5-[S-[1-(2-nitrophenyl)ethyl] hydrogenphosphorothioate], (R)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 922.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 511.6±37.1 °C
Index of Refraction: 1.664
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -8.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 341 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 114.9±5.0 dyne/cm
Molar Volume: 305.7±5.0 cm3

Click to predict properties on the Chemicalize site


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