ChemSpider 2D Image | 1-Deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylene-2-pentanyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol | C23H35N4O17P3

1-Deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylene-2-pentanyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

  • Molecular FormulaC23H35N4O17P3
  • Average mass732.462 Da
  • Monoisotopic mass732.121033 Da
  • ChemSpider ID26328399

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylene-2-pentanyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol [ACD/IUPAC Name]
1-Deoxy-1-[(4ar)-4a-[(2r)-1-Hydroxy-5-{[(S)-Hydroxy(Phosphonooxy)phosphoryl]oxy}-3-Methylidenepentan-2-Yl]-7,8-Dimethyl-2,4-Dioxo-3,4,4a,5-Tetrahydrobenzo[g]pteridin-10(2h)-Yl]-5-O-Phosphono-D-Ribitol
1-Desoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylen-2-pentanyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol [German] [ACD/IUPAC Name]
1-Désoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-méthylène-2-pentanyl]-7,8-diméthyl-2,4-dioxo-3,4,4a,5-tétrahydrobenzo[g]ptéridin-10(2H)-yl]-5-O-phosphono-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-deoxy-1-[(4aR)-3,4,4a,5-tetrahydro-4a-[(1R)-1-(hydroxymethyl)-4-[[(S)-hydroxy(phosphonooxy)phosphinyl]oxy]-2-methylenebutyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl]-, 5-(dihydro gen phosphate) [ACD/Index Name]
OOP

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 150.7±0.5 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -4.72
ACD/LogD (pH 5.5): -12.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 364 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 98.4±7.0 dyne/cm
Molar Volume: 386.5±7.0 cm3

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