ChemSpider 2D Image | 1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-D-glucopyranosyl]-3-C-formyl-alpha-D-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine | C21H39N7O12

1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine

  • Molecular FormulaC21H39N7O12
  • Average mass581.574 Da
  • Monoisotopic mass581.265686 Da
  • ChemSpider ID5777
  • defined stereocentres - 15 of 15 defined stereocentres


More details:






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

1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
2,2'-[(1R,2R,3S,4R,5R,6S)-4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl}oxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine [ACD/IUPAC Name]
2,2'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
2,2'-[(1R,2R,3S,4R,5R,6S)-4-({5-Desoxy-2-O-[2-desoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl}oxy)-2,5,6-trihydroxy-1,3-cyclohexandiyl]diguanidin [German] [ACD/IUPAC Name]
2,2'-[(1R,2R,3S,4R,5R,6S)-4-({5-Désoxy-2-O-[2-désoxy-2-(méthylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl}oxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine [French] [ACD/IUPAC Name]
guanidine, N,N'''-[(1R,2R,3S,4R,5R,6S)-4-[[5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl]oxy]-2,5,6-trihydroxy-1,3-cyclohexanediyl]bis-
Guanidine, N'',N'''''-[(1R,2R,3S,4R,5R,6S)-4-[[5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-D-glucopyranosyl]-3-C-formyl-α-D-lyxofuranosyl]oxy]-2,5,6-trihydroxy-1,3-cyclohexanediyl]bis- [ACD/Index Name]
1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-{[(2S,3S,4S,5R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine
N-{(1R,2R,3S,4R,5R,6S)-4-[(2S,3S,4S,5R)-3-((2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-hydroxymethyl-3-methylamino-tetrahydro-pyran-2-yloxy)-4-formyl-4-hydroxy-5-methyl-tetrahydro-furan-2-yloxy]-3-guanidino-2,5,6-trihydroxy-cyclohexyl}-guanidine

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

BRN 0074498 [DBID]
Caswell No. 804 [DBID]
CCRIS 5730 [DBID]
EPA Pesticide Chemical Code 006306 [DBID]
HSDB 1768 [DBID]
NSC 14083 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 948.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.5±6.0 kJ/mol
Flash Point: 527.3±37.1 °C
Index of Refraction: 1.762
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 19
#H bond donors: 16
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -7.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 336 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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