ChemSpider 2D Image | (2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,5,6-tetrahydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylic acid | C16H19N5O9

(2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,5,6-tetrahydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylic acid

  • Molecular FormulaC16H19N5O9
  • Average mass425.350 Da
  • Monoisotopic mass425.118286 Da
  • ChemSpider ID58190549
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,5,6-tetrahydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carbonsäure [German] [ACD/IUPAC Name]
(2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-Amino-9H-purin-9-yl)-3,4a,5,6-tetrahydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-carboxylic acid [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(6,10-anhydro-5-deoxy-α-D-arabino-α-L-ido-undec-7-ulopyranosefuranuronosyl)- [ACD/Index Name]
Acide (2R,3R,3aR,4aR,5S,6S,7S,8aR,9aR)-2-(6-amino-9H-purin-9-yl)-3,4a,5,6-tétrahydroxydécahydrofuro[3,2-b]pyrano[2,3-e]pyrane-7-carboxylique [French] [ACD/IUPAC Name]
58194-38-0 [RN]
AUREOFUSCIN

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

Density: 2.4±0.1 g/cm3
Boiling Point: 910.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.7±3.0 kJ/mol
Flash Point: 504.6±37.1 °C
Index of Refraction: 1.993
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 134.6±7.0 dyne/cm
Molar Volume: 177.6±7.0 cm3

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