ChemSpider 2D Image | 2,2'-[(1R,2R,3S,4R,5R,6S)-4-({(2xi)-5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-threo-pentofuranosyl}oxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine | C21H39N7O12

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

  • Molecular FormulaC21H39N7O12
  • Average mass581.574 Da
  • Monoisotopic mass581.265686 Da
  • ChemSpider ID4642498

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

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

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

DivK1c_000087 [DBID]
KBio1_000087 [DBID]
KBio2_001438 [DBID]
KBio2_004006 [DBID]
KBio2_006574 [DBID]
KBio3_001456 [DBID]
KBioGR_001019 [DBID]
KBioSS_001438 [DBID]
NINDS_000087 [DBID]
SPBio_000494 [DBID]
More...

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

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

Click to predict properties on the Chemicalize site


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