ChemSpider 2D Image | 2-Amino-9-{5-O-[({[(2-amino-4-oxo-6,7-disulfanyl-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-3,9-dihydro-6H-purin-6-o ne | C20H28N10O13P2S2

2-Amino-9-{5-O-[({[(2-amino-4-oxo-6,7-disulfanyl-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-3,9-dihydro-6H-purin-6-o ne

  • Molecular FormulaC20H28N10O13P2S2
  • Average mass742.573 Da
  • Monoisotopic mass742.075378 Da
  • ChemSpider ID3668007

More details:

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

2-Amino-9-{5-O-[({[(2-amino-4-oxo-6,7-disulfanyl-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-3,9-dihydro-6H-purin-6-o n [German] [ACD/IUPAC Name]
2-Amino-9-{5-O-[({[(2-amino-4-oxo-6,7-disulfanyl-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-3,9-dihydro-6H-purin-6-o ne [ACD/IUPAC Name]
2-Amino-9-{5-O-[({[(2-amino-4-oxo-6,7-disulfanyl-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]ptéridin-8-yl)méthoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-3,9-dihydro-6H-purin-6-o ne [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-9-[5-O-[[[[(2-amino-1,5,5a,6,7,8,9a,10-octahydro-6,7-dimercapto-4-oxo-4H-pyrano[3,2-g]pteridin-8-yl)methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]pentofuranosyl]-3,9-dihydro- [ACD/Index Name]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 1124.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 173.4±3.0 kJ/mol
Flash Point: 633.7±37.1 °C
Index of Refraction: 2.069
Molar Refractivity: 150.7±0.5 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -3.15
ACD/LogD (pH 5.5): -7.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 161.0±7.0 dyne/cm
Molar Volume: 288.5±7.0 cm3

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