ChemSpider 2D Image | 9-{5-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-beta-L-ribofuranosyl}-3,9-dihydro-1H-purine-2,6-dione | C18H23N6O15P3

9-{5-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-β-L-ribofuranosyl}-3,9-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N6O15P3
  • Average mass656.328 Da
  • Monoisotopic mass656.043396 Da
  • ChemSpider ID23310319

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 3,9-dihydro-9-[5-O-[hydroxy[[hydroxy(phosphonoamino)phosphinyl]oxy]phosphinyl]-3-O-[2-(methylamino)benzoyl]-β-L-ribofuranosyl]- [ACD/Index Name]
9-{5-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-β-L-ribofuranosyl}-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
9-{5-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-β-L-ribofuranosyl}-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
9-{5-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(méthylamino)benzoyl]-β-L-ribofuranosyl}-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
({[({[(2S,3R,4S,5S)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-4-hydroxy-3-{[2-(methylamino)phenyl]carbonyloxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonic acid
({[({[(2S,3R,4S,5S)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-4-hydroxy-3-{[2-(methylamino)phenyl]carbonyloxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonic acidNA
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL398767/

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.820
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -2.63
ACD/LogD (pH 5.5): -9.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 336 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 132.1±7.0 dyne/cm
Molar Volume: 298.3±7.0 cm3

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