ChemSpider 2D Image | (4S,6R)-4,6-Diamino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}hexanoic acid | C13H22N3O7P

(4S,6R)-4,6-Diamino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}hexanoic acid

  • Molecular FormulaC13H22N3O7P
  • Average mass363.303 Da
  • Monoisotopic mass363.119537 Da
  • ChemSpider ID61713499

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,6R)-4,6-Diamino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}hexanoic acid [ACD/IUPAC Name]
(4S,6R)-4,6-Diamino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}hexansäure [German] [ACD/IUPAC Name]
4-Pyridinehexanoic acid, γ,ε-diamino-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, (γS,εR)- [ACD/Index Name]
Acide (4S,6R)-4,6-diamino-6-{3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}hexanoïque [French] [ACD/IUPAC Name]
(4r)-4-Amino-6-{3-Hydroxy-2-Methyl-5-[(Phosphonooxy)methyl]pyridin-4-Yl}hexanoic Acid
77E

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

Density: 1.5±0.1 g/cm3
Boiling Point: 752.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 408.8±35.7 °C
Index of Refraction: 1.617
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.96
ACD/LogD (pH 5.5): -5.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 83.0±3.0 dyne/cm
Molar Volume: 241.1±3.0 cm3

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