ChemSpider 2D Image | [(2R,3S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate | C12H19N6O12P3

[(2R,3S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate

  • Molecular FormulaC12H19N6O12P3
  • Average mass532.234 Da
  • Monoisotopic mass532.027405 Da
  • ChemSpider ID2339308

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

130699-78-4 [RN]
6edDTP
9-(2-Deoxy-5-O-triphospho-β-ribofuranosyl)-N(6),N(6)-ethano-2,6-diaminopurine
9H-Purin-2-amine, 6-(1-aziridinyl)-9-(2-deoxy-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-β-D-erythro-pentofuranosyl)-

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

Density: 2.5±0.1 g/cm3
Boiling Point: 986.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.6±3.0 kJ/mol
Flash Point: 550.2±37.1 °C
Index of Refraction: 1.928
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -6.24
ACD/LogD (pH 5.5): -11.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 184.5±7.0 dyne/cm
Molar Volume: 209.5±7.0 cm3

Click to predict properties on the Chemicalize site


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