ChemSpider 2D Image | (2S,3S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadecane-2,4,12-triol | C11H15N3O7

(2S,3S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadecane-2,4,12-triol

  • Molecular FormulaC11H15N3O7
  • Average mass301.253 Da
  • Monoisotopic mass301.091003 Da
  • ChemSpider ID58830956

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadecan-2,4,12-triol [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,9S,11S,12S,14R)-2-(Hydroxymethyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadecane-2,4,12-triol [ACD/IUPAC Name]
(2S,3S,4S,5R,9S,11S,12S,14R)-2-(Hydroxyméthyl)-7-imino-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadécane-2,4,12-triol [French] [ACD/IUPAC Name]
[13072-89-4] [RN]
4,9-Anhydrotetrodotoxin
4,9-anhydro-TTX |
XF8882000
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Channels Tocris Bioscience 6159
      Potent and selective Nav1.6 channel blocker Tocris Bioscience 6159
      Potent and selective Nav1.6 channel blocker (IC50 values are 7.8, 341, 988, 1260, 1270, 78500 and >30000 nM for Nav1.6, Nav1.3, Nav1.4, Nav1.2, Nav1.7, Nav1.5 and Nav1.8). Derivative of tetrodotoxin (Cat. No. 1078). Tocris Bioscience 6159
      Sodium Channels Tocris Bioscience 6159
      Voltage-gated Sodium Channels Tocris Bioscience 6159

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

Density: 3.1±0.1 g/cm3
Boiling Point: 653.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±6.0 kJ/mol
Flash Point: 348.9±34.3 °C
Index of Refraction: 2.299
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 3.65
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 157 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 217.4±7.0 dyne/cm
Molar Volume: 98.1±7.0 cm3

Click to predict properties on the Chemicalize site


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