ChemSpider 2D Image | 9-{(2xi)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-8-{(2S)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}-2-octenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)ph
osphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-beta-D-threo-pentofuranosyl}-9H-purin-6-amine | C39H62N7O18P3S

9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-8-{(2S)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}-2-octenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)ph osphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-D-threo-pentofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC39H62N7O18P3S
  • Average mass1041.932 Da
  • Monoisotopic mass1041.308472 Da
  • ChemSpider ID59699591
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres


More details:






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

9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-8-{(2S)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}-2-octenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)ph osphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-D-threo-pentofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-8-{(2S)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl}-2-octenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)ph osphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-D-threo-pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{(2ξ)-5-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-8-{(2S)-3-oxo-2-[(2E)-2-pentén-1-yl]cyclopentyl}-2-octenoyl]sulfanyl}éthyl)imino]propyl}imino)-2,2-diméthylbutyl]oxy}(hydroxy)ph osphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphono-β-D-thréo-pentofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(2E)-1-oxo-8-[(2S)-3-oxo-2-[(2E)-2-penten-1-yl]cyclopentyl]-2-octen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethy lbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-β-D-threo-pentofuranosyl]- [ACD/Index Name]
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]oct-2-enoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
trans-2-Enoyl-OPC8-CoA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 1207.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 187.7±3.0 kJ/mol
Flash Point: 684.0±37.1 °C
Index of Refraction: 1.659
Molar Refractivity: 239.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -5.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability: 95.0±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 650.0±7.0 cm3

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