ChemSpider 2D Image | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate | C40H44N12O15P2S

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-4-thioxo-pyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

  • Molecular FormulaC40H44N12O15P2S
  • Average mass1026.864 Da
  • Monoisotopic mass1026.226685 Da
  • ChemSpider ID4451421

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT
TDT

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 10
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -2.03
ACD/LogD (pH 5.5): -7.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 434 Å2
Polarizability:
Surface Tension:
Molar Volume:

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