ChemSpider 2D Image | (1S,2R,3S,4S,5R,6S)-2,4-Bis{[ammonio(imino)methyl]amino}-5-({5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl phosp hate | C21H43N7O15P

(1S,2R,3S,4S,5R,6S)-2,4-Bis{[ammonio(imino)methyl]amino}-5-({5-deoxy-2-O-[2-deoxy-2-(methylammonio)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl phosp hate

  • Molecular FormulaC21H43N7O15P
  • Average mass664.577 Da
  • Monoisotopic mass664.254944 Da
  • ChemSpider ID26330919

  • Charge - Charge

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1S,2R,3S,4S,5R,6S)-2,4-Bis{[ammonio(imino)methyl]amino}-5-({5-deoxy-2-O-[2-deoxy-2-(methylammonio)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl phosp hate [ACD/IUPAC Name]
(1S,2R,3S,4S,5R,6S)-2,4-Bis{[ammonio(imino)methyl]amino}-5-({5-desoxy-2-O-[2-desoxy-2-(methylammonio)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexylphos phat [German] [ACD/IUPAC Name]
Guanidine, N,N'''-[(1R,2S,3S,4R,5S,6S)-4-[[5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-lyxofuranosyl]oxy]-2,5-dihydroxy-6-(phosphonooxy)-1,3-cyclohexanediy l]bis-, bis(inner salt), conjugate acid [ACD/Index Name]
Phosphate de (1S,2R,3S,4S,5R,6S)-2,4-bis{[ammonio(imino)méthyl]amino}-5-({5-désoxy-2-O-[2-désoxy-2-(méthylammonio)-α-L-glucopyranosyl]-3-C-(hydroxyméthyl)-α-L-lyxofuranosyl}oxy)-3,6-dihydroxyc yclohexyle [French] [ACD/IUPAC Name]
[2-deoxy-2-(dimethylazaniumyl)-α-L-glucopyranosyl]-(1->;2)-[5-deoxy-3-C-hydroxymethyl-α-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}dihydrostreptomycin 6-phosphate
[2-deoxy-2-(dimethylazaniumyl)-α-L-glucopyranosyl]-(1->;2)-[5-deoxy-3-C-hydroxymethyl-α-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}dihydrostreptomycin 6-phosphate cation
dihydrostreptomycin 6-phosphate cation
dihydrostreptomycin 6-phosphate(1+)
  • Miscellaneous

    • Chemical Class:

      Conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. ChEBI CHEBI:57797

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

Density:
Boiling Point: 986.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.9±6.0 kJ/mol
Flash Point: 550.2±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 18
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -4.04
ACD/LogD (pH 5.5): -9.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 405 Å2
Polarizability:
Surface Tension:
Molar Volume:

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