ChemSpider 2D Image | 1,1'-[(1R,2R,3S,4S,5R,6S)-4-{[(2xi)-5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-D-threo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine | C21H41N7O12

1,1'-[(1R,2R,3S,4S,5R,6S)-4-{[(2ξ)-5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-D-threo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine

  • Molecular FormulaC21H41N7O12
  • Average mass583.590 Da
  • Monoisotopic mass583.281311 Da
  • ChemSpider ID71081522

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

1,1'-[(1R,2R,3S,4S,5R,6S)-4-{[(2ξ)-5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-D-threo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,4S,5R,6S)-4-{[(2ξ)-5-Desoxy-2-O-[2-desoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-D-threo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexandiyl]diguanidin [German] [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,4S,5R,6S)-4-{[(2ξ)-5-Désoxy-2-O-[2-désoxy-2-(méthylamino)-α-L-glucopyranosyl]-3-C-(hydroxyméthyl)-α-D-thréo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidin e [French] [ACD/IUPAC Name]
Guanidine, N,N'''-[(1R,2R,3S,4S,5R,6S)-4-[[(2ξ)-5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-D-threo-pentofuranosyl]oxy]-2,5,6-trihydroxy-1,3-cyclohexanediyl ]bis- [ACD/Index Name]
1,-((1R,2R,3S,4S,5R,6S)-4-((2S,4S,5R)-3-((2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahyd

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

Density: 2.0±0.1 g/cm3
Boiling Point: 879.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.2±6.0 kJ/mol
Flash Point: 485.7±37.1 °C
Index of Refraction: 1.762
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 19
#H bond donors: 17
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.38
ACD/LogD (pH 5.5): -9.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 335 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 92.7±7.0 dyne/cm
Molar Volume: 293.5±7.0 cm3

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