ChemSpider 2D Image | (9R,21R,26S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-26-ammonio-21-[(carboxylatomethyl)carbamoyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,23-triox o-2,4,6-trioxa-18,19-dithia-11,15,22-triaza-3,5-diphosphaheptacosan-27-oate 3,5-dioxide | C31H46N10O22P3S2

(9R,21R,26S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-26-ammonio-21-[(carboxylatomethyl)carbamoyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,23-triox o-2,4,6-trioxa-18,19-dithia-11,15,22-triaza-3,5-diphosphaheptacosan-27-oate 3,5-dioxide

  • Molecular FormulaC31H46N10O22P3S2
  • Average mass1067.805 Da
  • Monoisotopic mass1067.146973 Da
  • ChemSpider ID26331793

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(9R,21R,26S) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-26-ammonio-21-[(carboxylatométhyl)carbamoyl]-9-hydroxy-8,8-diméthyl-10,14,23-tr ioxo-3,5-dioxydo-2,4,6-trioxa-18,19-dithia-11,15,22-triaza-3,5-diphosphaheptacosan-27-oate [French] [ACD/IUPAC Name]
(9R,21R,26S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-26-ammonio-21-[(carboxylatomethyl)carbamoyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,23-triox o-2,4,6-trioxa-18,19-dithia-11,15,22-triaza-3,5-diphosphaheptacosan-27-oat-3,5-dioxid [German] [ACD/IUPAC Name]
(9R,21R,26S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-26-ammonio-21-[(carboxylatomethyl)carbamoyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,23-triox o-2,4,6-trioxa-18,19-dithia-11,15,22-triaza-3,5-diphosphaheptacosan-27-oate 3,5-dioxide [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,15R,20S)-20-amino-20-carboxy-15-[[(carboxymethyl)amino]carbonyl]-3-hydroxy-2,2-dimethyl-4,8,17-trioxo-12,13-dithia-5,9,16-triazaeicos-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxypho sphinyl]-, 3'-(dihydrogen phosphate), inner salt, ion(5-) [ACD/Index Name]
coa-glutathione
CoA-glutathione pentaanion
CoA-glutathione(5-)
  • Miscellaneous

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: 32
#H bond donors: 16
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -4.20
ACD/LogD (pH 5.5): -12.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 604 Å2
Polarizability:
Surface Tension:
Molar Volume:

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