ChemSpider 2D Image | (3S,5S,9R,18S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-18-fluoro-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphanona decan-19-oic acid 3,5-dioxide | C23H37FN7O18P3

(3S,5S,9R,18S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-18-fluoro-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphanona decan-19-oic acid 3,5-dioxide

  • Molecular FormulaC23H37FN7O18P3
  • Average mass811.496 Da
  • Monoisotopic mass811.139221 Da
  • ChemSpider ID392680

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,5S,9R,18S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-18-fluor-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphanonad ecan-19-säure-3,5-dioxid [German] [ACD/IUPAC Name]
(3S,5S,9R,18S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-18-fluoro-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphanona decan-19-oic acid 3,5-dioxide [ACD/IUPAC Name]
Acide (3S,5S,9R,18S) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-18-fluoro-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-2,4,6-trioxa-11,15-di aza-3,5-diphosphanonadécan-19-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-[[(S)-[(3R)-4-[[3-[[(3S)-3-carboxy-3-fluoropropyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
FCX
α-fluoro-carboxymethyldethia coenzyme a complex

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

DXA [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 160.7±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -4.86
ACD/LogD (pH 5.5): -12.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 413 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 100.7±7.0 dyne/cm
Molar Volume: 411.8±7.0 cm3

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