ChemSpider 2D Image | 2,5-Anhydro-3,4-dideoxy-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]-2-thio-D-threo-pentonic acid | C13H19N2O7PS

2,5-Anhydro-3,4-dideoxy-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]-2-thio-D-threo-pentonic acid

  • Molecular FormulaC13H19N2O7PS
  • Average mass378.338 Da
  • Monoisotopic mass378.065063 Da
  • ChemSpider ID61709853

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4ξ)-2,5-Anhydro-3,4-dideoxy-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]-2-thio-L-glycero-pentonic acid [ACD/IUPAC Name]
(4ξ)-2,5-Anhydro-3,4-didesoxy-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]-2-thio-L-glycero-pentonsäure [German] [ACD/IUPAC Name]
2,5-Anhydro-3,4-dideoxy-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]-2-thio-D-threo-pentonic acid [ACD/IUPAC Name]
2,5-Anhydro-3,4-didesoxy-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)amino]-2-thio-D-threo-pentonsäure [German] [ACD/IUPAC Name]
Acide (4ξ)-2,5-anhydro-3,4-didésoxy-4-[({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthyl)amino]-2-thio-L-glycéro-pentonique [French] [ACD/IUPAC Name]
Acide 2,5-anhydro-3,4-didésoxy-4-[({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthyl)amino]-2-thio-D-thréo-pentonique [French] [ACD/IUPAC Name]
D-threo-Pentonic acid, 2,5-anhydro-3,4-dideoxy-4-[[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]amino]-2-thio- [ACD/Index Name]
L-glycero-Pentonic acid, 2,5-anhydro-3,4-dideoxy-4-[[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]amino]-2-thio-, (4ξ)- [ACD/Index Name]
4-[({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)methyl]pyridin-4-Yl}methyl)amino]thiophene-2-Carboxylic Acid
PSZ

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

Density: 1.6±0.1 g/cm3
Boiling Point: 770.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 419.5±35.7 °C
Index of Refraction: 1.650
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 90.4±5.0 dyne/cm
Molar Volume: 235.5±5.0 cm3

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