ChemSpider 2D Image | 5-(5-Amino-1-pentyn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C16H24N5O12P3

5-(5-Amino-1-pentyn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC16H24N5O12P3
  • Average mass571.309 Da
  • Monoisotopic mass571.063416 Da
  • ChemSpider ID35033382
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-(5-Amino-1-pentin-1-yl)-7-{2-desoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
5-(5-Amino-1-pentyn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5-(5-Amino-1-pentyn-1-yl)-7-{2-désoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-érythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5-(5-Aminopent-1-Yn-1-Yl)-7-{2-Deoxy-5-O-[(S)-Hydroxy{[(S)-Hydroxy(Phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-Erythro-Pentofuranosyl}-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-(5-amino-1-pentyn-1-yl)-7-[2-deoxy-5-O-[(S)-hydroxy[[(S)-hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-erythro-pentofuranosyl]- [ACD/Index Name]
0L4

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

Density: 2.0±0.1 g/cm3
Boiling Point: 943.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.8±3.0 kJ/mol
Flash Point: 524.2±37.1 °C
Index of Refraction: 1.750
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -3.93
ACD/LogD (pH 5.5): -9.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 301 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 118.1±7.0 dyne/cm
Molar Volume: 283.5±7.0 cm3

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