ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S)-5-[(1R,3aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4 H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | C30H43N9O16P2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S)-5-[(1R,3aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4 H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate

  • Molecular FormulaC30H43N9O16P2
  • Average mass847.661 Da
  • Monoisotopic mass847.230286 Da
  • ChemSpider ID4591869

  • defined stereocentres - 9 of 11 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-[(1R,3aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4 H)-yl]-2,3,4-trihydroxypentyl dihydrogen 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-[(1R,3aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4 H)-yl]-2,3,4-trihydroxypentyldihydrogendiphosphat [German] [ACD/IUPAC Name]
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-[(1R,3aS)-1,4-dihydroxy-10,11-diméthyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-b enzo[g]pyrrolo[2,1-e]ptéridin-8(4H)-yl]-2,3,4-trihydroxypentyle [French] [ACD/IUPAC Name]
(N5,C4A)-(α-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDE
FCG

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.857
Molar Refractivity: 181.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 13
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -3.32
ACD/LogD (pH 5.5): -7.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 390 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 115.8±7.0 dyne/cm
Molar Volume: 404.4±7.0 cm3

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