ChemSpider 2D Image | 1-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]-4-isopropoxy-5-methyl-2(1H)-pyrimidinone | C13H23N2O14P3

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

  • Molecular FormulaC13H23N2O14P3
  • Average mass524.248 Da
  • Monoisotopic mass524.036194 Da
  • ChemSpider ID113238

  • 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-isopropoxy-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-[2-Desoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-erythro-pentofuranosyl]-4-isopropoxy-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-isopropoxy-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]-5-methyl-4-(1-methylethoxy)- [ACD/Index Name]
[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2-oxo-4-propan-2- yloxy-pyrimidin-1-yl)oxolan-2
100515-08-0 [RN]
2(1H)-Pyrimidinone, 1-(2-(deoxy-5-O-(hydroxy((hydroxyphosphonooxy)phosphinyl)oxy)phosphinyl)-β-D-erythro-pentofuranosyl)-5-methyl-4-(1-methylethoxy)-
4-IP-Ttp
O(4)-Isopropylthymidine 5'-phosphate

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

Density: 2.0±0.1 g/cm3
Boiling Point: 750.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 407.8±35.7 °C
Index of Refraction: 1.664
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.06
ACD/LogD (pH 5.5): -10.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 261 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 99.0±7.0 dyne/cm
Molar Volume: 266.8±7.0 cm3

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