ChemSpider 2D Image | 2-Amino-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[2-(methylamino)benzoyl]pentofuranosyl}-3,9-dihydro-6H-purin-6-one | C18H22N6O12P2

2-Amino-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[2-(methylamino)benzoyl]pentofuranosyl}-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC18H22N6O12P2
  • Average mass576.348 Da
  • Monoisotopic mass576.077087 Da
  • ChemSpider ID95637645

More details:

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

2-Amino-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[2-(methylamino)benzoyl]pentofuranosyl}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[2-(methylamino)benzoyl]pentofuranosyl}-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[2-(méthylamino)benzoyl]pentofuranosyl}-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[5-O-[hydroxy(phosphonooxy)phosphinyl]-3-O-[2-(methylamino)benzoyl]pentofuranosyl]- [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 978.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.4±3.0 kJ/mol
Flash Point: 545.6±37.1 °C
Index of Refraction: 1.803
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -6.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 286 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 114.0±7.0 dyne/cm
Molar Volume: 278.4±7.0 cm3

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