ChemSpider 2D Image | 1-(5-{[(2S)-2-Amino-2-(5-hydroxy-3-thienyl)acetyl]amino}-5-deoxy-D-allofuranuronosyl)-2,4(1H,3H)-pyrimidinedione | C16H18N4O9S

1-(5-{[(2S)-2-Amino-2-(5-hydroxy-3-thienyl)acetyl]amino}-5-deoxy-D-allofuranuronosyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC16H18N4O9S
  • Average mass442.401 Da
  • Monoisotopic mass442.079437 Da
  • ChemSpider ID24677579

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1-(5-{[(2S)-2-Amino-2-(5-hydroxy-3-thienyl)acetyl]amino}-5-deoxy-D-allofuranuronosyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(5-{[(2S)-2-Amino-2-(5-hydroxy-3-thienyl)acetyl]amino}-5-desoxy-D-allofuranuronosyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-(5-{[(2S)-2-Amino-2-(5-hydroxy-3-thiényl)acétyl]amino}-5-désoxy-D-allofuranuronosyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[5-[[(2S)-2-amino-2-(5-hydroxy-3-thienyl)acetyl]amino]-5-deoxy-D-allofuranuronosyl]- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 108.8±3.0 dyne/cm
Molar Volume: 249.4±3.0 cm3

Click to predict properties on the Chemicalize site


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