ChemSpider 2D Image | (20E)-1-[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-oic acid 3,5-dioxide (non-preferred name) | C26H40N7O19P3S

(20E)-1-[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-oic acid 3,5-dioxide (non-preferred name)

  • Molecular FormulaC26H40N7O19P3S
  • Average mass879.618 Da
  • Monoisotopic mass879.131226 Da
  • ChemSpider ID68894685

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(20E)-1-[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(20E)-1-[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[4-[[3-[[2-[[(2E)-3-carboxy-2-methyl-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3- ;O-phosphono-β-L-ribofuranosyl]- [ACD/Index Name]
Acide (20E) 3,5-dioxyde de 1-[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-triméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphadocos-20-én-22-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Mesaconyl-CoA

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

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 183.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.28
ACD/LogD (pH 5.5): -11.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 97.0±7.0 dyne/cm
Molar Volume: 467.8±7.0 cm3

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