ChemSpider 2D Image | MPC-3100 | C22H25BrN6O4S

MPC-3100

  • Molecular FormulaC22H25BrN6O4S
  • Average mass549.441 Da
  • Monoisotopic mass548.084106 Da
  • ChemSpider ID28542254

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-1-(4-(2-(6-amino-8-((6-bromobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)ethyl)piperidin-1-yl)-2-hydroxypropan-1-one
958025-66-6 [RN]
9UMA2EEO9Q
MPC-3100
(2S)-1-[4-(2-{6-Amino-8-[(6-brom-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)-1-piperidinyl]-2-hydroxy-1-propanon [German] [ACD/IUPAC Name]
(2S)-1-[4-(2-{6-Amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)-1-piperidinyl]-2-hydroxy-1-propanone [ACD/IUPAC Name]
(2S)-1-[4-(2-{6-Amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}éthyl)-1-pipéridinyl]-2-hydroxy-1-propanone [French] [ACD/IUPAC Name]
(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9H-purin-9-yl]ethyl]-1-piperidinyl]-2-hydroxy-1-propanone
[958025-66-6] [RN]
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 772.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.0±3.0 kJ/mol
    Flash Point: 420.9±35.7 °C
    Index of Refraction: 1.778
    Molar Refractivity: 129.8±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.32
    ACD/KOC (pH 5.5): 1192.76
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.53
    ACD/KOC (pH 7.4): 1211.58
    Polar Surface Area: 154 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 70.9±7.0 dyne/cm
    Molar Volume: 310.0±7.0 cm3

    Click to predict properties on the Chemicalize site


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