ChemSpider 2D Image | [[(2r,3s,4s)-5-[(4as)-7,8-Dimethyl-2,4-Dioxo-4a,5-Dihydrobenzo[g]pteridin-10-Yl]-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl Hydrogen Phosphate | C27H35N9O15P2

[[(2r,3s,4s)-5-[(4as)-7,8-Dimethyl-2,4-Dioxo-4a,5-Dihydrobenzo[g]pteridin-10-Yl]-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl Hydrogen Phosphate

  • Molecular FormulaC27H35N9O15P2
  • Average mass787.566 Da
  • Monoisotopic mass787.172791 Da
  • ChemSpider ID25057974
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihyd rogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(2R,3S,4S)-5-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyldihydr ogendiphosphat [German] [ACD/IUPAC Name]
[[(2r,3s,4s)-5-[(4as)-7,8-Dimethyl-2,4-Dioxo-4a,5-Dihydrobenzo[g]pteridin-10-Yl]-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl Hydrogen Phosphate
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de (2R,3S,4S)-5-[(4aS)-7,8-diméthyl-2,4-dioxo-3,4,4a,5-tétrahydrobenzo[g]ptéridin-10(2H) -yl]-2,3,4-trihydroxypentyle [French] [ACD/IUPAC Name]
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl (2r,3s,4s)-5-[(4as,10ar)-7,8-Dimethyl-2,4-Dioxo-1,3,4,4a,5,10a-Hexahydrobenzo[g]pteridin-10(2h)-Yl]-2,3,4-Trihydroxypentyl Dihydrogen Diphosphate
FAO

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.850
Molar Refractivity: 168.1±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -3.24
ACD/LogD (pH 5.5): -8.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 376 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 114.4±7.0 dyne/cm
Molar Volume: 376.2±7.0 cm3

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