ChemSpider 2D Image | [(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy]-3-hydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate | C20H24N8O13P2S2

[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy]-3-hydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

  • Molecular FormulaC20H24N8O13P2S2
  • Average mass710.528 Da
  • Monoisotopic mass710.037964 Da
  • ChemSpider ID2301061

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

83385-99-3 [RN]
Bis(mprp)
Inosine 5'-(trihydrogen diphosphate), 6-thio-, 5'-5'-ester with 6-thioinosine
P(1),P(2)-Bis(6-mercaptopurine-9 β-ribofuranoside)-5'-pyrophosphate

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1223.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 190.6±3.0 kJ/mol
Flash Point: 693.7±37.1 °C
Index of Refraction: 1.972
Molar Refractivity: 147.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -6.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 370 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 135.6±7.0 dyne/cm
Molar Volume: 301.2±7.0 cm3

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