ChemSpider 2D Image | 2-Amino-9-{5-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-beta-D-erythro-pentofuranosyl-2-ulose}-1,9-dihydro-6H-purin-6-one | C18H22N7O14P3

2-Amino-9-{5-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-β-D-erythro-pentofuranosyl-2-ulose}-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC18H22N7O14P3
  • Average mass653.327 Da
  • Monoisotopic mass653.043762 Da
  • ChemSpider ID25061230

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Amino-9-(5-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(Methylamino)phenyl]carbonyl}-β-D-Erythro-Pentofuranosyl-2-Ulose)-1,9-Dihydro-6h-Purin-6-One
2-Amino-9-{5-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-β-D-erythro-pentofuranosyl-2-ulose}-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-{5-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(methylamino)benzoyl]-β-D-erythro-pentofuranosyl-2-ulose}-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-{5-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-3-O-[2-(méthylamino)benzoyl]-β-D-érythro-pentofuranosyl-2-ulose}-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[5-O-[hydroxy[[hydroxy(phosphonoamino)phosphinyl]oxy]phosphinyl]-3-O-[2-(methylamino)benzoyl]-β-D-erythro-pentofuranosyl-2-ulose]- [ACD/Index Name]
AGO

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: 1.831
Molar Refractivity: 130.9±0.5 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -9.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 342 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 133.8±7.0 dyne/cm
Molar Volume: 297.8±7.0 cm3

Click to predict properties on the Chemicalize site


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