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Search term: OTEACGAEDCIMBS-NOTSHUFBSA-I (Found by InChIKey (full match))
ChemSpider 2D Image | (9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphatetracosan-24-oate 3,5-dioxide (non-preferred name) | C27H39N7O20P3S

(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphatetracosan-24-oate 3,5-dioxide (non-preferred name)

  • Molecular FormulaC27H39N7O20P3S
  • Average mass906.622 Da
  • Monoisotopic mass906.121094 Da
  • ChemSpider ID58163516

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(9R,21S) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-9,21-dihydroxy-8,8-diméthyl-10,14,19-trioxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,15- diaza-3,5-diphosphatétracosan-24-oate (non-preferred name) [French] [ACD/IUPAC Name]
(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphatetracosan-24-oat-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9,21-dihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dipho sphatetracosan-24-oate 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3S)-5-carboxy-3-hydroxy-1-oxopentyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydro gen phosphate), ion(5-) [ACD/Index Name]
(3S)-hydroxyadipyl-CoA
(3S)-hydroxyadipyl-CoA(5-)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -4.38
ACD/LogD (pH 5.5): -11.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 490 Å2
Polarizability:
Surface Tension:
Molar Volume:

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