ChemSpider 2D Image | 9-(2-Deoxy-beta-D-threo-pentofuranosyl)-2-{[(7S,8R,9S,10S)-7,8,9-trihydroxy(1,2,3,4,5,6,11,12-~2~H_8_)-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]amino}-3,9-dihydro-6H-purin-6-one | C30H19D8N5O7

9-(2-Deoxy-β-D-threo-pentofuranosyl)-2-{[(7S,8R,9S,10S)-7,8,9-trihydroxy(1,2,3,4,5,6,11,12-2H8)-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]amino}-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC30H19D8N5O7
  • Average mass577.614 Da
  • Monoisotopic mass577.241272 Da
  • ChemSpider ID58782039

  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

6H-Purin-6-one, 9-(2-deoxy-β-D-threo-pentofuranosyl)-3,9-dihydro-2-[[(7S,8R,9S,10S)-7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl-1,2,3,4,5,6,11,12-d8]amino]- [ACD/Index Name]
9-(2-Deoxy-β-D-threo-pentofuranosyl)-2-{[(7S,8R,9S,10S)-7,8,9-trihydroxy(1,2,3,4,5,6,11,12-2H8)-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]amino}-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
9-(2-Desoxy-β-D-threo-pentofuranosyl)-2-{[(7S,8R,9S,10S)-7,8,9-trihydroxy(1,2,3,4,5,6,11,12-2H8)-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]amino}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 978.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.4±3.0 kJ/mol
Flash Point: 545.7±37.1 °C
Index of Refraction: 1.905
Molar Refractivity: 143.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 76.69
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.22
ACD/KOC (pH 7.4): 80.31
Polar Surface Area: 182 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 89.0±7.0 dyne/cm
Molar Volume: 306.3±7.0 cm3

Click to predict properties on the Chemicalize site


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