ChemSpider 2D Image | METHYLMALONYL(CARBADETHIA)-COENZYME A | C26H42N7O19P3

METHYLMALONYL(CARBADETHIA)-COENZYME A

  • Molecular FormulaC26H42N7O19P3
  • Average mass849.568 Da
  • Monoisotopic mass849.174805 Da
  • ChemSpider ID396051

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphahenico san-21-oic acid 3,5-dioxide [ACD/IUPAC Name]
(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphahenico san-21-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide (3S,5R,9R,20S) 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-8,8,20-triméthyl-10,14,19-trioxo-2,4,6-trioxa-11,15-diaz a-3,5-diphosphahénicosan-21-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-[[(R)-[(3R)-4-[[3-[[(5S)-5-carboxy-4-oxohexyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
METHYLMALONYL(CARBADETHIA)-COENZYME A
MCD

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 175.3±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.57
ACD/LogD (pH 5.5): -12.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 95.8±7.0 dyne/cm
Molar Volume: 453.3±7.0 cm3

Click to predict properties on the Chemicalize site


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