ChemSpider 2D Image | 3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosyl]-3H-imidazo[4,5-g]quinazolin-8-amine | C14H18N5O13P3

3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-3H-imidazo[4,5-g]quinazolin-8-amine

  • Molecular FormulaC14H18N5O13P3
  • Average mass557.240 Da
  • Monoisotopic mass557.011414 Da
  • ChemSpider ID111201

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-3H-imidazo[4,5-g]chinazolin-8-amin [German] [ACD/IUPAC Name]
3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-3H-imidazo[4,5-g]quinazolin-8-amine [ACD/IUPAC Name]
3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-3H-imidazo[4,5-g]quinazolin-8-amine [French] [ACD/IUPAC Name]
3H-Imidazo[4,5-g]quinazolin-8-amine, 3-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]- [ACD/Index Name]
({[({[(2R,3S,4R,5R)-5-{8-AMINO-3H-IMIDAZO[4,5-G]QUINAZOLIN-3-YL}-3,4-DIHYDROXYOXOLAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL)OXY](HYDROXY)PHOSPHORYL}OXY)PHOSPHONIC ACID
({[(2R,3S,4R,5R)-5-{8-AMINOIMIDAZO[4,5-G]QUINAZOLIN-3-YL}-3,4-DIHYDROXYOXOLAN-2-YL]METHOXY(HYDROXY)PHOSPHORYL}OXY(HYDROXY)PHOSPHORYL)OXYPHOSPHONIC ACID
3H-Imidazo(4,5-g)quinazolin-8-amine, 3-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-β-D-ribofuranosyl)-
61925-58-4 [RN]
Benzo-ATP
Linear benzo-ATP

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

Density: 2.4±0.1 g/cm3
Boiling Point: 995.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.2±3.0 kJ/mol
Flash Point: 556.1±37.1 °C
Index of Refraction: 1.895
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.65
ACD/LogD (pH 5.5): -10.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 309 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 167.8±7.0 dyne/cm
Molar Volume: 228.1±7.0 cm3

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