ChemSpider 2D Image | 9-{(6S)-3,6-Anhydro-6-carboxy-6-[(R)-carboxy(hydroxy)methyl]-5-deoxy-beta-D-erythro-hex-4-enofuranosyl}-9H-purin-6-amine | C14H13N5O8

9-{(6S)-3,6-Anhydro-6-carboxy-6-[(R)-carboxy(hydroxy)methyl]-5-deoxy-β-D-erythro-hex-4-enofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC14H13N5O8
  • Average mass379.282 Da
  • Monoisotopic mass379.076416 Da
  • ChemSpider ID23117983

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

9-{(6S)-3,6-Anhydro-6-carboxy-6-[(R)-carboxy(hydroxy)methyl]-5-deoxy-β-D-erythro-hex-4-enofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{(6S)-3,6-Anhydro-6-carboxy-6-[(R)-carboxy(hydroxy)methyl]-5-desoxy-β-D-erythro-hex-4-enofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{(6S)-3,6-Anhydro-6-carboxy-6-[(R)-carboxy(hydroxy)méthyl]-5-désoxy-β-D-érythro-hex-4-énofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-(3,6-anhydro-6-C-carboxy-5-deoxy-α-L-talo-oct-4-enofuranuronosyl)- [ACD/Index Name]
5-(6-Amino-purin-9-yl)-2-(carboxy-hydroxy-methyl)-6-hydroxy-2,5,6,6a-tetrahydro-furo[3,2-b]furan-2-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL416178/

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

Density: 2.3±0.1 g/cm3
Boiling Point: 953.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.4±3.0 kJ/mol
Flash Point: 530.3±37.1 °C
Index of Refraction: 1.939
Molar Refractivity: 80.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -5.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 127.8±7.0 dyne/cm
Molar Volume: 167.6±7.0 cm3

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