ChemSpider 2D Image | 1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-2 5-oic acid 3,5-dioxide | C28H44N7O20P3S

1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-2 5-oic acid 3,5-dioxide

  • Molecular FormulaC28H44N7O20P3S
  • Average mass923.670 Da
  • Monoisotopic mass923.157471 Da
  • ChemSpider ID389939

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-2 5-oic acid 3,5-dioxide [ACD/IUPAC Name]
1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-2 5-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14,19,21-tétraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5- diphosphapentacosan-25-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[4-[[3-[[2-[(6-carboxy-1,3-dioxohexyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
3-Ketopimeloyl-CoA
3-Ketopimeloyl-Coenzyme A
3-Ketopimelyl-CoA
3-Ketopimelyl-Coenzyme A
3-oxopimeloyl-CoA
3-Oxopimeloyl-Coenzyme A
More...

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

C06715 [DBID]

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: 1.704
Molar Refractivity: 193.4±0.5 cm3
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -4.11
ACD/LogD (pH 5.5): -11.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 473 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 96.0±7.0 dyne/cm
Molar Volume: 497.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement