ChemSpider 2D Image | 1-Deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-buten-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol | C23H35N4O16P3

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

  • Molecular FormulaC23H35N4O16P3
  • Average mass716.463 Da
  • Monoisotopic mass716.126099 Da
  • ChemSpider ID26329309

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Deoxy-1-[(4ar)-4a-[(2z)-2-(2-{[(S)-Hydroxy(Phosphonooxy)phosphoryl]oxy}ethyl)but-2-En-1-Yl]-7,8-Dimethyl-2,4-Dioxo-3,4,4a,5-Tetrahydrobenzo[g]pteridin-10(2h)-Yl]-5-O-Phosphono-D-Ribitol
1-Deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-buten-1-yl]-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-Desoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-buten-1-yl]-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-[(2Z)-2-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}éthyl)-2-butén-1-yl]-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-[(2Z)-2-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-2-buten-1-yl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl]-, 5-(dihydrogen phosphate) [ACD/Index Name]
VNR

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 149.8±0.5 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -3.51
ACD/LogD (pH 5.5): -11.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 344 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 93.9±7.0 dyne/cm
Molar Volume: 389.3±7.0 cm3

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