ChemSpider 2D Image | (2R,3S,4S)-5-{5-[(1S)-1-Amino-1,3-diphenylpropyl]-2,4-dihydroxy-7,8-dimethylbenzo[g]pteridin-10(5H)-yl}-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furany l]methyl dihydrogen diphosphate (non-preferred name) | C42H50N10O15P2

(2R,3S,4S)-5-{5-[(1S)-1-Amino-1,3-diphenylpropyl]-2,4-dihydroxy-7,8-dimethylbenzo[g]pteridin-10(5H)-yl}-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furany l]methyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC42H50N10O15P2
  • Average mass996.852 Da
  • Monoisotopic mass996.293213 Da
  • ChemSpider ID61712039

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3S,4S)-5-{5-[(1S)-1-Amino-1,3-diphenylpropyl]-2,4-dihydroxy-7,8-dimethylbenzo[g]pteridin-10(5H)-yl}-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furany l]methyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S)-5-{5-[(1S)-1-Amino-1,3-diphenylpropyl]-2,4-dihydroxy-7,8-dimethylbenzo[g]pteridin-10(5H)-yl}-2,3,4-trihydroxypentyl-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furany l]methyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S,4S)-5-{5-[(1S)-1-Amino-1,3-diphenylpropyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetr ahydro-2-furanyl]methyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S)-5-{5-[(1S)-1-Amino-1,3-diphenylpropyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetr ahydro-2-furanyl]methyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Dihydrogénodiphosphate de (2R,3S,4S)-5-{5-[(1S)-1-amino-1,3-diphénylpropyl]-2,4-dihydroxy-7,8-diméthylbenzo[g]ptéridin-10(5H)-yl}-2,3,4-trihydroxypentyle et de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl) -3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]
Dihydrogénodiphosphate de (2R,3S,4S)-5-{5-[(1S)-1-amino-1,3-diphénylpropyl]-7,8-diméthyl-2,4-dioxo-1,3,4,5-tétrahydrobenzo[g]ptéridin-10(2H)-yl}-2,3,4-trihydroxypentyle et de [(2R,3S,4R,5R)-5-(6-amino -9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]
[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] [(2r,3s,4s)-5-[5-[(1s)-1-Azanyl-1,3-Diphenyl-Propyl]-7,8-Dimethyl-2,4-Bis(Oxidanylidene)-4ah-Benzo[g]pteridin-10-Yl]-2,3,4-Tris(Oxidanyl)pentyl] Hydrogen Phosphate
D52

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1301.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 204.6±3.0 kJ/mol
Flash Point: 741.2±37.1 °C
Index of Refraction: 1.769
Molar Refractivity: 235.5±0.5 cm3
#H bond acceptors: 25
#H bond donors: 13
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -6.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 401 Å2
Polarizability: 93.4±0.5 10-24cm3
Surface Tension: 87.8±7.0 dyne/cm
Molar Volume: 567.3±7.0 cm3

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