ChemSpider 2D Image | 2-{2-Deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methyl-1(2H)-isoquinolinethione | C15H20NO12P3S

2-{2-Deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-erythro-pentofuranosyl}-6-methyl-1(2H)-isoquinolinethione

  • Molecular FormulaC15H20NO12P3S
  • Average mass531.305 Da
  • Monoisotopic mass530.991882 Da
  • ChemSpider ID35035544

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1(2H)-Isoquinolinethione, 2-[2-deoxy-5-O-[(R)-hydroxy[[(R)-hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-erythro-pentofuranosyl]-6-methyl- [ACD/Index Name]
2-{2-Deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-erythro-pentofuranosyl}-6-methyl-1(2H)-isoquinolinethione [ACD/IUPAC Name]
2-{2-Deoxy-5-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-Erythro-Pentofuranosyl}-6-Methylisoquinoline-1(2h)-Thione
2-{2-Desoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-erythro-pentofuranosyl}-6-methyl-1(2H)-isochinolinthion [German] [ACD/IUPAC Name]
2-{2-Désoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-β-D-érythro-pentofuranosyl}-6-méthyl-1(2H)-isoquinoléinethione [French] [ACD/IUPAC Name]
5SI

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

Density: 1.8±0.1 g/cm3
Boiling Point: 789.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 431.4±35.7 °C
Index of Refraction: 1.672
Molar Refractivity: 110.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -8.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 254 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 103.3±5.0 dyne/cm
Molar Volume: 293.8±5.0 cm3

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