ChemSpider 2D Image | 1-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]-4-ethoxy-5-methyl-2(1H)-pyrimidinone | C12H21N2O14P3

1-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-4-ethoxy-5-methyl-2(1H)-pyrimidinone

  • Molecular FormulaC12H21N2O14P3
  • Average mass510.221 Da
  • Monoisotopic mass510.020569 Da
  • ChemSpider ID111939

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-4-ethoxy-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-[2-Desoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-4-ethoxy-5-methyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-[2-Désoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-érythro-pentofuranosyl]-4-éthoxy-5-méthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-[2-deoxy-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-erythro-pentofuranosyl]-4-ethoxy-5-methyl- [ACD/Index Name]
2(1H)-Pyrimidinone, 1-(2-deoxy-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-β-D-erythro-pentofuranosyl)-4-ethoxy-5-methyl-
4-ET-Ttp
96027-03-1 [RN]
O(4)-Ethylthymidine 5'-triphosphate

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

Density: 2.0±0.1 g/cm3
Boiling Point: 755.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.6±6.0 kJ/mol
Flash Point: 410.8±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.41
ACD/LogD (pH 5.5): -10.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 261 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 107.7±7.0 dyne/cm
Molar Volume: 251.7±7.0 cm3

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