ChemSpider 2D Image | Elacytarabine | C27H45N3O6

Elacytarabine

  • Molecular FormulaC27H45N3O6
  • Average mass507.663 Da
  • Monoisotopic mass507.330841 Da
  • ChemSpider ID4943338

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (9E)-octadec-9-enoate
188181-42-2 [RN]
2(1H)-Pyrimidinone, 4-amino-1-[5-O-[(9E)-1-oxo-9-octadecen-1-yl]-β-D-arabinofuranosyl]- [ACD/Index Name]
4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
Elacytarabine [USAN]
(E)-((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate
(E)-octadec-9-enoic acid [(2R,3S,4S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester
(E)-octadec-9-enoic acid [(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8609 [DBID]
CP-4055 [DBID]
TA7WJG93AR [DBID]
UNII:TA7WJG93AR [DBID]
UNII-TA7WJG93AR [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 659.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.2±6.0 kJ/mol
    Flash Point: 352.8±34.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 136.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 2
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4031.62
    ACD/KOC (pH 5.5): 13127.68
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4169.60
    ACD/KOC (pH 7.4): 13576.97
    Polar Surface Area: 135 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 423.2±7.0 cm3

    Click to predict properties on the Chemicalize site


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