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,4R,7aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteri din-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | C30H43N9O16P2

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

  • Molecular FormulaC30H43N9O16P2
  • Average mass847.661 Da
  • Monoisotopic mass847.230000 Da
  • ChemSpider ID25057975

  • defined stereocentres - 11 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,4R,7aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteri din-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) [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,4R,7aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteri din-8(4H)-yl]-2,3,4-trihydroxypentyldihydrogendiphosphat (non-preferred name) [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,4R,7aS)-1,4-dihydroxy-10,11-diméthyl-6-oxo-2,3,5,6,7,7a-hexahyd ro-1H-benzo[g]pyrrolo[2,1-e]ptéridin-8(4H)-yl]-2,3,4-trihydroxypentyle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 2.1±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.857
Molar Refractivity: 181.7±0.0 cm3
#H bond acceptors: 25
#H bond donors: 13
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 390 Å2
Polarizability: 72.0±0.0 10-24cm3
Surface Tension: 115.8±0.0 dyne/cm
Molar Volume: 404.4±0.0 cm3

Click to predict properties on the Chemicalize site


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