ChemSpider 2D Image | Pimeloyl-coa | C28H46N7O19P3S

Pimeloyl-coa

  • Molecular FormulaC28H46N7O19P3S
  • Average mass909.687 Da
  • Monoisotopic mass909.178223 Da
  • ChemSpider ID2339612

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9R)-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-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-2 5-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R)-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-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentacosan-2 5-säure-3,5-dioxid [German] [ACD/IUPAC Name]
18907-20-5 [RN]
Acide (9R) 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-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5- diphosphapentacosan-25-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(6-carboxy-1-oxohexyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Coenzyme A, S-(hydrogen heptanedioate)
Pimeloyl-coa
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
6543-70-0 [RN]
6-carboxyhexanoyl-CoA
More...

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

CHEBI:15504 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <locant>omega</locant> carboxyacyl-CoA that is the <element>S</element>-pimeloyl derivative of coenzyme A. ChEBI CHEBI:15504
      An omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. ChEBI CHEBI:15504

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: 1.695
Molar Refractivity: 192.5±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -3.34
ACD/LogD (pH 5.5): -10.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 76.3±0.5 10-24cm3
Surface Tension: 92.5±7.0 dyne/cm
Molar Volume: 500.6±7.0 cm3

Click to predict properties on the Chemicalize site


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