ChemSpider 2D Image | (2S,6S)-2-Amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]heptanedioic acid | C15H22N3O9P

(2S,6S)-2-Amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]heptanedioic acid

  • Molecular FormulaC15H22N3O9P
  • Average mass419.324 Da
  • Monoisotopic mass419.109375 Da
  • ChemSpider ID25058916

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6S)-2-Amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylen)amino]heptandisäure [German] [ACD/IUPAC Name]
(2S,6S)-2-Amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]heptanedioic acid [ACD/IUPAC Name]
(2s,6s)-2-Amino-6-{[(1e)-{3-Hydroxy-2-Methyl-5-[(Phosphonooxy)methyl]pyridin-4-Yl}methylidene]amino}heptanedioic Acid
Acide (2S,6S)-2-amino-6-[(E)-({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthylène)amino]heptanedioïque [French] [ACD/IUPAC Name]
Heptanedioic acid, 2-amino-6-[[(1E)-[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]amino]-, (2S,6S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 800.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 438.0±37.1 °C
Index of Refraction: 1.638
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -6.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 75.5±7.0 dyne/cm
Molar Volume: 256.0±7.0 cm3

Click to predict properties on the Chemicalize site


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