ChemSpider 2D Image | 2(1H)-Pyrimidinone, 4-amino-1-[(6xi)-6,7-dideoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-6-(2-nitrophenyl)-alpha-L-talo-heptofuranosyl]- | C17H23N4O16P3

2(1H)-Pyrimidinone, 4-amino-1-[(6ξ)-6,7-dideoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-6-(2-nitrophenyl)-α-L-talo-heptofuranosyl]-

  • Molecular FormulaC17H23N4O16P3
  • Average mass632.303 Da
  • Monoisotopic mass632.032166 Da
  • ChemSpider ID169189
  • defined stereocentres - 4 of 6 defined stereocentres


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2(1H)-Pyrimidinone, 4-amino-1-[(6ξ)-6,7-dideoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-6-(2-nitrophenyl)-α-L-talo-heptofuranosyl]- [ACD/Index Name]
[1-[(2s,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-(2-nitrophenyl)propyl](hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
114119-93-6 [RN]
Caged ctp
P(3)-1-(2-Nitrophenyl)ethylcytidine-5'-triphosphate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 945.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.2±3.0 kJ/mol
Flash Point: 525.8±37.1 °C
Index of Refraction: 1.761
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.28
ACD/LogD (pH 5.5): -10.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 343 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 126.4±7.0 dyne/cm
Molar Volume: 296.9±7.0 cm3

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