ChemSpider 2D Image | (1R,2R,3S,4R,6S)-4-Ammonio-2-{[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-ammonio-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]- 4-yl]oxy}-3-hydroxy-6-(methylammonio)cyclohexyl phosphate | C20H39N3O16P

(1R,2R,3S,4R,6S)-4-Ammonio-2-{[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-ammonio-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]- 4-yl]oxy}-3-hydroxy-6-(methylammonio)cyclohexyl phosphate

  • Molecular FormulaC20H39N3O16P
  • Average mass608.507 Da
  • Monoisotopic mass608.206238 Da
  • ChemSpider ID26331754

  • Charge - Charge

    defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1R,2R,3S,4R,6S)-4-Ammonio-2-{[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-[(1S)-1-ammonio-2-hydroxyethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]- 4-yl]oxy}-3-hydroxy-6-(methylammonio)cyclohexyl phosphate [ACD/IUPAC Name]
(1R,2S,3R,5S,6R)-3-azaniumyl-2-hydroxy-5-(methylazaniumyl)-6-(phosphononatooxy)cyclohexyl O-6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-β-D-talopyranoside
4-O-phosphohygromycin B
4-O-phosphohygromycin B(1+)
  • Miscellaneous

    • Chemical Class:

      The conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3. ChEBI CHEBI:59917

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

Density:
Boiling Point: 987.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.1±6.0 kJ/mol
Flash Point: 550.9±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 19
#H bond donors: 14
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -5.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 342 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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