ChemSpider 2D Image | (6S,8R)-3-(2-Deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one | C19H30N5O9P

(6S,8R)-3-(2-Deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one

  • Molecular FormulaC19H30N5O9P
  • Average mass503.443 Da
  • Monoisotopic mass503.178101 Da
  • ChemSpider ID59053808

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6S,8R)-3-(2-Deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one [ACD/IUPAC Name]
(6S,8R)-3-(2-Desoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-on [German] [ACD/IUPAC Name]
(6S,8R)-3-(2-Désoxy-5-O-phosphono-β-D-érythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tétrahydropyrimido[1,2-a]purin-10(3H)-one [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]purin-10(3H)-one, 3-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-, (6S,8R)- [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: 863.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±3.0 kJ/mol
Flash Point: 476.2±37.1 °C
Index of Refraction: 1.760
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.08
ACD/LogD (pH 5.5): -5.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 88.9±7.0 dyne/cm
Molar Volume: 273.3±7.0 cm3

Click to predict properties on the Chemicalize site


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