ChemSpider 2D Image | (3E)-3,4-Bis[(2-amino-2-oxoethyl)sulfanyl]-4-(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)-2-hydroxy-3-buten-1-yl dihydrogen phosphate | C14H22N7O8PS2

(3E)-3,4-Bis[(2-amino-2-oxoethyl)sulfanyl]-4-(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)-2-hydroxy-3-buten-1-yl dihydrogen phosphate

  • Molecular FormulaC14H22N7O8PS2
  • Average mass511.470 Da
  • Monoisotopic mass511.070892 Da
  • ChemSpider ID2301453
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3,4-Bis[(2-amino-2-oxoethyl)sulfanyl]-4-(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)-2-hydroxy-3-buten-1-yl dihydrogen phosphate [ACD/IUPAC Name]
(3E)-3,4-Bis[(2-amino-2-oxoethyl)sulfanyl]-4-(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)-2-hydroxy-3-buten-1-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Acetamide, 2,2'-[[(E)-1-(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-2-[1-hydroxy-2-(phosphonooxy)ethyl]-1,2-ethenediyl]bis(thio)]bis- [ACD/Index Name]
Dihydrogénophosphate de (3E)-3,4-bis[(2-amino-2-oxoéthyl)sulfanyl]-4-(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl)-2-hydroxy-3-butén-1-yle [French] [ACD/IUPAC Name]
111589-64-1 [RN]
Cammpt
Di-(carboxamidomethyl)molybdopterin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 961.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.8±6.0 kJ/mol
Flash Point: 535.3±37.1 °C
Index of Refraction: 1.845
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 15
#H bond donors: 12
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.65
ACD/LogD (pH 5.5): -5.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 325 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 119.5±7.0 dyne/cm
Molar Volume: 246.8±7.0 cm3

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