ChemSpider 2D Image | [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-[[[[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]-chloro-methyl]phosphinic acid | C21H29ClN10O16P4S2

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-[[[[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl]-chloro-methyl]phosphinic acid

  • Molecular FormulaC21H29ClN10O16P4S2
  • Average mass900.990 Da
  • Monoisotopic mass899.984314 Da
  • ChemSpider ID34980830

  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[[(3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
compound 4 [PMID: 23083103]
compound 4 [PMID:23083103]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.5±0.1 g/cm3
Boiling Point: 1239.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 193.3±3.0 kJ/mol
Flash Point: 703.2±37.1 °C
Index of Refraction: 1.975
Molar Refractivity: 177.6±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -4.00
ACD/LogD (pH 5.5): -11.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 494 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 159.7±7.0 dyne/cm
Molar Volume: 361.4±7.0 cm3

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