ChemSpider 2D Image | 9-(2-Deoxy-beta-D-threo-pentofuranosyl)-2-{[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]amino}-3,9-dihydro-6H-purin-6-one | C30H27N5O7

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

  • Molecular FormulaC30H27N5O7
  • Average mass569.565 Da
  • Monoisotopic mass569.191040 Da
  • ChemSpider ID58782040

  • defined stereocentres - 7 of 7 defined stereocentres

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-[[(7R,8S,9R,10S)-7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl]amino]- [ACD/Index Name]
9-(2-Deoxy-β-D-threo-pentofuranosyl)-2-{[(7R,8S,9R,10S)-7,8,9-trihydroxy-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-{[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]amino}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
(+)-trans-anti-BPDE-N2-dG
65437-20-9 [RN]
9-((2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(((7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl)imino)-2,3-dihydro-1H-purin-6(9H)-one

    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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