ChemSpider 2D Image | SINAPOYL COENZYME A | C32H44N7O20P3S

SINAPOYL COENZYME A

  • Molecular FormulaC32H44N7O20P3S
  • Average mass971.713 Da
  • Monoisotopic mass971.157471 Da
  • ChemSpider ID4451372

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E)-3-(4-Hydroxy-3,5-diméthoxyphényl)-2-propènethioate de S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthoxy}(hydroxy)p hosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-diméthylcyclopropyl]carbonyl}amino)propanoyl]amino}éthyle) [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[(S)-hydroxy[[(S)-hydroxy[[(1R,2R)-2-hydroxy-2-[[[3-[[2-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]carbonyl]-3,3-dimethyl ;cyclopropyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-β-D-arabinofuranosyl]- [ACD/Index Name]
S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-dimeth ylcyclopropyl]carbonyl}amino)propanoyl]amino}ethyl) (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenethioate [ACD/IUPAC Name]
S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-dimeth ylcyclopropyl]carbonyl}amino)propanoyl]amino}ethyl)-(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenthioat [German] [ACD/IUPAC Name]
SINAPOYL COENZYME A
{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3
{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 207.9±0.5 cm3
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.85
ACD/LogD (pH 5.5): -9.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 457 Å2
Polarizability: 82.4±0.5 10-24cm3
Surface Tension: 91.6±7.0 dyne/cm
Molar Volume: 526.8±7.0 cm3

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