ChemSpider 2D Image | [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(3R,4S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate | C21H25N7O17P3

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(3R,4S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate

  • Molecular FormulaC21H25N7O17P3
  • Average mass740.383 Da
  • Monoisotopic mass740.053650 Da
  • ChemSpider ID23104487

  • Charge - Charge

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

1-[(3S,4R)-5-({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1l5-pyridin-1-ylium
1-[(3S,4R)-5-({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1l5-pyridin-1-yliumNA
CHEMBL213053

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -7.30
ACD/LogD (pH 5.5): -8.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 406 Å2
Polarizability:
Surface Tension:
Molar Volume:

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