ChemSpider 2D Image | (3S)-Citramalyl-CoA | C26H42N7O20P3S

(3S)-Citramalyl-CoA

  • Molecular FormulaC26H42N7O20P3S
  • Average mass897.633 Da
  • Monoisotopic mass897.141785 Da
  • ChemSpider ID10140205

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-Citramalyl-CoA
(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph adocosan-22-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph adocosan-22-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide (9R,21S) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,21-tétrahydroxy-8,8,21-triméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11, 15-diaza-3,5-diphosphadocosan-22-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3S)-3-carboxy-3-hydroxy-1-oxobutyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrog en phosphate) [ACD/Index Name]
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
L-Citramalyl-CoA

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

CHEBI:36882 [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: 1.714
Molar Refractivity: 184.5±0.5 cm3
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.84
ACD/LogD (pH 5.5): -11.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 100.3±7.0 dyne/cm
Molar Volume: 470.3±7.0 cm3

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