ChemSpider 2D Image | 1-Deoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-6-O-phosphono-D-iditol | C9H23NO13P2

1-Deoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-6-O-phosphono-D-iditol

  • Molecular FormulaC9H23NO13P2
  • Average mass415.225 Da
  • Monoisotopic mass415.064453 Da
  • ChemSpider ID26329727

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
1-Deoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-6-O-phosphono-D-iditol [ACD/IUPAC Name]
1-Desoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-6-O-phosphono-D-iditol [German] [ACD/IUPAC Name]
1-Désoxy-1-[(2,2-dihydroxyéthyl)(phosphonométhyl)amino]-6-O-phosphono-D-iditol [French] [ACD/IUPAC Name]
D-Iditol, 1-deoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-, 6-(dihydrogen phosphate) [ACD/Index Name]
[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid
{[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid

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

Density: 1.9±0.1 g/cm3
Boiling Point: 883.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.9±6.0 kJ/mol
Flash Point: 488.4±37.1 °C
Index of Refraction: 1.643
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -4.83
ACD/LogD (pH 5.5): -9.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 269 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 133.5±3.0 dyne/cm
Molar Volume: 215.9±3.0 cm3

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