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

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

  • Molecular FormulaC21H41N7O12
  • Average mass583.590 Da
  • Monoisotopic mass583.281311 Da
  • ChemSpider ID4642427

  • defined stereocentres - 9 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-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-L-glycero-hexopyranosyl]-3-C-(hydroxymethyl)-β-D-glycero-pentofuranosyl}oxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl]diguanidine [ACD/IUPAC Name]
2,2'-[(1R,2R,3S,4R,5R,6S)-4-({5-Desoxy-2-O-[2-desoxy-2-(methylamino)-L-glycero-hexopyranosyl]-3-C-(hydroxymethyl)-β-D-glycero-pentofuranosyl}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)-L-glycéro-hexopyranosyl]-3-C-(hydroxyméthyl)-β-D-glycéro-pentofuranosyl}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)-L-glycero-hexopyranosyl]-3-C-(hydroxymethyl)-β-D-glycero-pentofuranosyl]oxy]-2,5,6-trihydroxy-1,3-cyclohexanediyl ]bis- [ACD/Index Name]

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

DivK1c_000569 [DBID]
KBio1_000569 [DBID]
KBio2_001450 [DBID]
KBio2_004018 [DBID]
KBio2_006586 [DBID]
KBio3_001431 [DBID]
KBioGR_001091 [DBID]
KBioSS_001450 [DBID]
NINDS_000569 [DBID]
SPBio_001123 [DBID]
More...

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

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


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