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

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

  • Molecular FormulaC21H41N7O12
  • Average mass583.590 Da
  • Monoisotopic mass583.281311 Da
  • ChemSpider ID23158264

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

1,1'-[(1R,2R,3S,5R,6S)-4-{[(2ξ)-5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-β-L-threo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,5R,6S)-4-{[(2ξ)-5-Desoxy-2-O-[2-desoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-β-L-threo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexandiyl]diguanidin [German] [ACD/IUPAC Name]
1,1'-[(1R,2R,3S,5R,6S)-4-{[(2ξ)-5-Désoxy-2-O-[2-désoxy-2-(méthylamino)-α-L-glucopyranosyl]-3-C-(hydroxyméthyl)-β-L-thréo-pentofuranosyl]oxy}-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine [French] [ACD/IUPAC Name]
2,2'-[(1R,2R,3S,5R,6S)-4-{[(2ξ)-5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-β-L-threo-pentofuranosyl]oxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
guanidine, N'',N'''''-[(1R,2R,3S,5R,6S)-4-[[(2ξ)-5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-β-L-threo-pentofuranosyl]oxy]-2,5,6-trihydroxy-1,3-cyclohexanediyl]bis-
Guanidine, N,N'''-[(1R,2R,3S,5R,6S)-4-[[(2ξ)-5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-β-L-threo-pentofuranosyl]oxy]-2,5,6-trihydroxy-1,3-cyclohexanediyl]bis - [ACD/Index Name]
N-{2-[3-(4,5-Dihydroxy-6-hydroxymethyl-3-methylamino-tetrahydro-pyran-2-yloxy)-4-hydroxy-4-hydroxymethyl-5-methyl-tetrahydro-furan-2-yloxy]-5-guanidino-3,4,6-trihydroxy-cyclohexyl}-guanidine

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

Density: 2.0±0.1 g/cm3
Boiling Point: 954.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 531.1±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: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -8.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 340 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 92.7±7.0 dyne/cm
Molar Volume: 293.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement