ChemSpider 2D Image | (2S)-5-{[({(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxytetrahydro-2-furanyl}amino)(amm onio)methylene]amino}-2-ammoniopentanoate | C21H34N9O15P2

(2S)-5-{[({(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxytetrahydro-2-furanyl}amino)(amm onio)methylene]amino}-2-ammoniopentanoate

  • Molecular FormulaC21H34N9O15P2
  • Average mass714.494 Da
  • Monoisotopic mass714.165527 Da
  • ChemSpider ID28533796

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S)-5-{[({(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxytetrahydro-2-furanyl}amino)(amm onio)methylen]amino}-2-ammoniopentanoat [German] [ACD/IUPAC Name]
(2S)-5-{[({(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxytetrahydro-2-furanyl}amino)(amm onio)methylene]amino}-2-ammoniopentanoate [ACD/IUPAC Name]
(2S)-5-{[({(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}phosphinato)oxy]phosphinato}oxy)méthyl]-3,4-dihydroxytétrahydro-2-furanyl}amino)(amm onio)méthylène]amino}-2-ammoniopentanoate [French] [ACD/IUPAC Name]
N(ω)-(ADP-D-ribosyl)-L-arginine
N(ω)-(ADP-D-ribosyl)-L-arginine(1-)
  • Miscellaneous

    • Chemical Class:

      A nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. ChEBI CHEBI:60267

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

Density:
Boiling Point: 1066.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.7±3.0 kJ/mol
Flash Point: 599.0±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.56
ACD/LogD (pH 5.5): -8.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 414 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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